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/H206-35144e3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H206-35144e3c/inputs/seq.fa: 2 curr_seq: _UGAGCCAGCAUGAUAAGCCAA_ curr_seq: _UUGGCUUAUCAUGCUGGCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGCCAGCAUGAUAAGCCAA chainId: B, chainSeq: UUGGCUUAUCAUGCUGGCUCA 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/H206-35144e3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H206-35144e3c/inputs/seq.fa: 2 curr_seq: _UGAGCCAGCAUGAUAAGCCAA_ curr_seq: _UUGGCUUAUCAUGCUGGCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGCCAGCAUGAUAAGCCAA chainId: B, chainSeq: UUGGCUUAUCAUGCUGGCUCA 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/H206-35144e3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H206-35144e3c/inputs/seq.fa: 2 curr_seq: _UGAGCCAGCAUGAUAAGCCAA_ curr_seq: _UUGGCUUAUCAUGCUGGCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGCCAGCAUGAUAAGCCAA chainId: B, chainSeq: UUGGCUUAUCAUGCUGGCUCA 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/H206-35144e3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H206-35144e3c/inputs/seq.fa: 2 curr_seq: _UGAGCCAGCAUGAUAAGCCAA_ curr_seq: _UUGGCUUAUCAUGCUGGCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGCCAGCAUGAUAAGCCAA chainId: B, chainSeq: UUGGCUUAUCAUGCUGGCUCA 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/H206-35144e3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H206-35144e3c/inputs/seq.fa: 2 curr_seq: _UGAGCCAGCAUGAUAAGCCAA_ curr_seq: _UUGGCUUAUCAUGCUGGCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGCCAGCAUGAUAAGCCAA chainId: B, chainSeq: UUGGCUUAUCAUGCUGGCUCA 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/H206-35144e3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H206-35144e3c/inputs/seq.fa: 2 curr_seq: _UGAGCCAGCAUGAUAAGCCAA_ curr_seq: _UUGGCUUAUCAUGCUGGCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGCCAGCAUGAUAAGCCAA chainId: B, chainSeq: UUGGCUUAUCAUGCUGGCUCA 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/H206-35144e3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H206-35144e3c/inputs/seq.fa: 2 curr_seq: _UGAGCCAGCAUGAUAAGCCAA_ curr_seq: _UUGGCUUAUCAUGCUGGCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGCCAGCAUGAUAAGCCAA chainId: B, chainSeq: UUGGCUUAUCAUGCUGGCUCA 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/H206-35144e3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H206-35144e3c/inputs/seq.fa: 2 curr_seq: _UGAGCCAGCAUGAUAAGCCAA_ curr_seq: _UUGGCUUAUCAUGCUGGCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGCCAGCAUGAUAAGCCAA chainId: B, chainSeq: UUGGCUUAUCAUGCUGGCUCA 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/H206-35144e3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H206-35144e3c/inputs/seq.fa: 2 curr_seq: _UGAGCCAGCAUGAUAAGCCAA_ curr_seq: _UUGGCUUAUCAUGCUGGCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGCCAGCAUGAUAAGCCAA chainId: B, chainSeq: UUGGCUUAUCAUGCUGGCUCA 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/H206-35144e3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H206-35144e3c/inputs/seq.fa: 2 curr_seq: _UGAGCCAGCAUGAUAAGCCAA_ curr_seq: _UUGGCUUAUCAUGCUGGCUCA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UGAGCCAGCAUGAUAAGCCAA chainId: B, chainSeq: UUGGCUUAUCAUGCUGGCUCA 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: 650.771698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226222 (E_RNA) where: Base-Base interactions energy: -3.096 where: short stacking energy: -3.096 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: 753.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 650.771698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226222 (E_RNA) where: Base-Base interactions energy: -3.096 where: short stacking energy: -3.096 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: 753.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 650.771698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226222 (E_RNA) where: Base-Base interactions energy: -3.096 where: short stacking energy: -3.096 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: 753.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 650.771698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226222 (E_RNA) where: Base-Base interactions energy: -3.096 where: short stacking energy: -3.096 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: 753.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 650.771698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226222 (E_RNA) where: Base-Base interactions energy: -3.096 where: short stacking energy: -3.096 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: 753.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 650.771698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226222 (E_RNA) where: Base-Base interactions energy: -3.096 where: short stacking energy: -3.096 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: 753.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 650.771698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226222 (E_RNA) where: Base-Base interactions energy: -3.096 where: short stacking energy: -3.096 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: 753.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 650.771698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226222 (E_RNA) where: Base-Base interactions energy: -3.096 where: short stacking energy: -3.096 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: 753.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 650.771698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226222 (E_RNA) where: Base-Base interactions energy: -3.096 where: short stacking energy: -3.096 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: 753.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 650.771698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.771698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226222 (E_RNA) where: Base-Base interactions energy: -3.096 where: short stacking energy: -3.096 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: 753.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -344.956311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.956311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.022096 (E_RNA) where: Base-Base interactions energy: -250.909 where: short stacking energy: -93.549 Base-Backbone interact. energy: -0.161 local terms energy: -110.038255 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -356.939809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.939809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.068329 (E_RNA) where: Base-Base interactions energy: -268.540 where: short stacking energy: -90.816 Base-Backbone interact. energy: -0.463 local terms energy: -93.065889 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -377.813436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.813436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.857831 (E_RNA) where: Base-Base interactions energy: -282.170 where: short stacking energy: -94.251 Base-Backbone interact. energy: -1.107 local terms energy: -111.955834 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 13.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -319.086572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.086572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.659635 (E_RNA) where: Base-Base interactions energy: -228.148 where: short stacking energy: -81.204 Base-Backbone interact. energy: -0.048 local terms energy: -103.463916 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 12.573 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -334.201819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.201819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.122788 (E_RNA) where: Base-Base interactions energy: -235.321 where: short stacking energy: -80.861 Base-Backbone interact. energy: -0.876 local terms energy: -103.074423 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -305.985041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.985041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.014446 (E_RNA) where: Base-Base interactions energy: -231.307 where: short stacking energy: -80.890 Base-Backbone interact. energy: -0.423 local terms energy: -86.928007 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 12.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -258.070377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.070377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.444689 (E_RNA) where: Base-Base interactions energy: -176.122 where: short stacking energy: -77.417 Base-Backbone interact. energy: -0.404 local terms energy: -97.051721 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 15.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -314.420967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.420967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.186188 (E_RNA) where: Base-Base interactions energy: -216.142 where: short stacking energy: -86.757 Base-Backbone interact. energy: 0.129 local terms energy: -111.172972 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 12.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -324.035527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.035527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.700368 (E_RNA) where: Base-Base interactions energy: -235.345 where: short stacking energy: -83.119 Base-Backbone interact. energy: -0.015 local terms energy: -103.159066 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 13.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -312.151098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.151098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.574322 (E_RNA) where: Base-Base interactions energy: -217.186 where: short stacking energy: -79.627 Base-Backbone interact. energy: -0.961 local terms energy: -108.061208 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 13.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -369.625714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.625714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.915918 (E_RNA) where: Base-Base interactions energy: -269.252 where: short stacking energy: -87.960 Base-Backbone interact. energy: -0.156 local terms energy: -109.407839 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.900 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -412.123652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.123652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.852617 (E_RNA) where: Base-Base interactions energy: -283.044 where: short stacking energy: -99.240 Base-Backbone interact. energy: -0.841 local terms energy: -131.968146 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -396.698779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.698779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.631482 (E_RNA) where: Base-Base interactions energy: -299.785 where: short stacking energy: -104.628 Base-Backbone interact. energy: -0.551 local terms energy: -101.295576 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -398.116248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.116248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.387946 (E_RNA) where: Base-Base interactions energy: -287.910 where: short stacking energy: -90.384 Base-Backbone interact. energy: -0.430 local terms energy: -121.048587 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 11.272 (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: 3 Temperature: 1.100000 Total energy: -388.862311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.862311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.894080 (E_RNA) where: Base-Base interactions energy: -288.322 where: short stacking energy: -96.486 Base-Backbone interact. energy: -0.390 local terms energy: -106.215098 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -354.634210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.634210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.333967 (E_RNA) where: Base-Base interactions energy: -256.050 where: short stacking energy: -92.351 Base-Backbone interact. energy: -0.492 local terms energy: -110.791826 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 12.700 (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: 3 Temperature: 1.200000 Total energy: -306.440811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.440811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.129761 (E_RNA) where: Base-Base interactions energy: -220.422 where: short stacking energy: -79.240 Base-Backbone interact. energy: -0.086 local terms energy: -105.670131 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 18.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -388.196142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.196142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.500174 (E_RNA) where: Base-Base interactions energy: -295.284 where: short stacking energy: -93.374 Base-Backbone interact. energy: -0.122 local terms energy: -98.094064 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -406.128739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.128739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.969917 (E_RNA) where: Base-Base interactions energy: -310.713 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.073 local terms energy: -101.183725 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -382.862451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.862451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.602179 (E_RNA) where: Base-Base interactions energy: -291.052 where: short stacking energy: -118.394 Base-Backbone interact. energy: -0.859 local terms energy: -103.690675 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 12.740 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -443.227746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.227746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.952027 (E_RNA) where: Base-Base interactions energy: -309.579 where: short stacking energy: -107.254 Base-Backbone interact. energy: -0.616 local terms energy: -137.757641 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -430.620582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.620582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.658133 (E_RNA) where: Base-Base interactions energy: -307.942 where: short stacking energy: -114.599 Base-Backbone interact. energy: -0.041 local terms energy: -127.229268 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -456.573276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.573276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.006406 (E_RNA) where: Base-Base interactions energy: -336.815 where: short stacking energy: -117.107 Base-Backbone interact. energy: -0.167 local terms energy: -126.174644 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -399.505136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.505136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.472433 (E_RNA) where: Base-Base interactions energy: -300.973 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.349 local terms energy: -112.436641 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 12.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -404.209889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.209889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.069446 (E_RNA) where: Base-Base interactions energy: -299.384 where: short stacking energy: -93.023 Base-Backbone interact. energy: -0.134 local terms energy: -107.551567 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 2.860 (S_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: 4 Temperature: 1.150000 Total energy: -421.971307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.971307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.897200 (E_RNA) where: Base-Base interactions energy: -323.692 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.245 local terms energy: -109.296030 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -429.633423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.633423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.972505 (E_RNA) where: Base-Base interactions energy: -323.607 where: short stacking energy: -111.632 Base-Backbone interact. energy: -0.752 local terms energy: -108.613023 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -361.560872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.560872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.770840 (E_RNA) where: Base-Base interactions energy: -273.099 where: short stacking energy: -102.584 Base-Backbone interact. energy: -0.137 local terms energy: -101.535212 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 13.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -421.261952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.261952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.835802 (E_RNA) where: Base-Base interactions energy: -324.569 where: short stacking energy: -118.342 Base-Backbone interact. energy: 1.658 local terms energy: -106.924850 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -406.011366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.011366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.082792 (E_RNA) where: Base-Base interactions energy: -304.435 where: short stacking energy: -117.130 Base-Backbone interact. energy: -0.814 local terms energy: -110.057425 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -450.759046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.759046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.388445 (E_RNA) where: Base-Base interactions energy: -331.153 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.844 local terms energy: -123.391107 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 4.629 (S_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: 5 Temperature: 0.950000 Total energy: -479.896444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.896444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.834311 (E_RNA) where: Base-Base interactions energy: -349.787 where: short stacking energy: -121.192 Base-Backbone interact. energy: -0.654 local terms energy: -132.393127 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -436.419318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.419318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.062080 (E_RNA) where: Base-Base interactions energy: -316.045 where: short stacking energy: -114.810 Base-Backbone interact. energy: -0.414 local terms energy: -124.646105 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -408.712909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.712909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.507856 (E_RNA) where: Base-Base interactions energy: -299.888 where: short stacking energy: -101.055 Base-Backbone interact. energy: 0.291 local terms energy: -120.360771 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -25.604 Dist. restrs. and SS energy: 9.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -416.365634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.365634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.500880 (E_RNA) where: Base-Base interactions energy: -309.488 where: short stacking energy: -92.095 Base-Backbone interact. energy: 0.798 local terms energy: -109.810633 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -445.423517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.423517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.074646 (E_RNA) where: Base-Base interactions energy: -344.625 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.151 local terms energy: -104.299551 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 3.651 (S_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: 5 Temperature: 1.200000 Total energy: -422.279287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.279287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.386800 (E_RNA) where: Base-Base interactions energy: -307.725 where: short stacking energy: -125.149 Base-Backbone interact. energy: -1.483 local terms energy: -128.233361 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 13.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -456.842667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.842667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.636170 (E_RNA) where: Base-Base interactions energy: -332.051 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.287 local terms energy: -134.298257 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 9.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -382.628000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.628000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.827525 (E_RNA) where: Base-Base interactions energy: -262.044 where: short stacking energy: -115.378 Base-Backbone interact. energy: 0.596 local terms energy: -135.314822 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 12.200 (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: 5 Temperature: 1.350000 Total energy: -413.588047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.588047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.615559 (E_RNA) where: Base-Base interactions energy: -315.465 where: short stacking energy: -115.754 Base-Backbone interact. energy: -0.605 local terms energy: -104.689062 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -492.470146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.470146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.414537 (E_RNA) where: Base-Base interactions energy: -369.670 where: short stacking energy: -123.470 Base-Backbone interact. energy: 0.117 local terms energy: -126.860794 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -31.451 Dist. restrs. and SS energy: 3.944 (S_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: 6 Temperature: 0.950000 Total energy: -450.685180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.685180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.715667 (E_RNA) where: Base-Base interactions energy: -336.521 where: short stacking energy: -112.769 Base-Backbone interact. energy: -0.110 local terms energy: -118.261830 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -444.251028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.251028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.290955 (E_RNA) where: Base-Base interactions energy: -326.836 where: short stacking energy: -125.425 Base-Backbone interact. energy: -0.093 local terms energy: -124.846367 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -406.467757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.467757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.792683 (E_RNA) where: Base-Base interactions energy: -307.060 where: short stacking energy: -97.568 Base-Backbone interact. energy: -0.024 local terms energy: -110.425909 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 9.325 (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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -465.437886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.437886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.811022 (E_RNA) where: Base-Base interactions energy: -346.690 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.363 local terms energy: -120.758293 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -453.302971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.302971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.233676 (E_RNA) where: Base-Base interactions energy: -339.431 where: short stacking energy: -111.494 Base-Backbone interact. energy: -0.593 local terms energy: -115.209309 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -26.704 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: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -501.358076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.358076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.865606 (E_RNA) where: Base-Base interactions energy: -368.068 where: short stacking energy: -142.522 Base-Backbone interact. energy: -0.950 local terms energy: -136.847864 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -427.051030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.051030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.338569 (E_RNA) where: Base-Base interactions energy: -335.840 where: short stacking energy: -133.836 Base-Backbone interact. energy: -0.808 local terms energy: -103.690115 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 13.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -436.242824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.242824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.267693 (E_RNA) where: Base-Base interactions energy: -317.443 where: short stacking energy: -115.677 Base-Backbone interact. energy: -0.077 local terms energy: -125.747350 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -382.710733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.710733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.757350 (E_RNA) where: Base-Base interactions energy: -268.476 where: short stacking energy: -119.586 Base-Backbone interact. energy: -0.090 local terms energy: -130.253118 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 16.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -492.712330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.712330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.615279 (E_RNA) where: Base-Base interactions energy: -366.613 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.123 local terms energy: -127.879201 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -468.940180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.940180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.921950 (E_RNA) where: Base-Base interactions energy: -351.155 where: short stacking energy: -115.519 Base-Backbone interact. energy: -0.481 local terms energy: -121.256005 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -440.905251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.905251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.090054 (E_RNA) where: Base-Base interactions energy: -324.580 where: short stacking energy: -115.567 Base-Backbone interact. energy: -0.204 local terms energy: -120.305815 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 4.185 (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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -478.592467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.592467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.207156 (E_RNA) where: Base-Base interactions energy: -346.721 where: short stacking energy: -119.079 Base-Backbone interact. energy: -1.116 local terms energy: -136.370319 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -404.279296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.279296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.267925 (E_RNA) where: Base-Base interactions energy: -290.491 where: short stacking energy: -112.116 Base-Backbone interact. energy: 0.164 local terms energy: -123.047024 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -519.257005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.257005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.365141 (E_RNA) where: Base-Base interactions energy: -389.567 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.357 local terms energy: -136.441162 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -464.591763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.591763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.044922 (E_RNA) where: Base-Base interactions energy: -350.961 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.667 local terms energy: -117.260911 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -443.407269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.407269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.422924 (E_RNA) where: Base-Base interactions energy: -338.775 where: short stacking energy: -125.036 Base-Backbone interact. energy: -0.333 local terms energy: -111.314781 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 7.016 (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: 7 Temperature: 1.300000 Total energy: -416.140544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.140544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.585035 (E_RNA) where: Base-Base interactions energy: -296.946 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.406 local terms energy: -127.232722 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -405.756753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.756753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.882001 (E_RNA) where: Base-Base interactions energy: -296.409 where: short stacking energy: -112.517 Base-Backbone interact. energy: 0.182 local terms energy: -121.655494 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 12.125 (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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -498.456645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.456645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.007479 (E_RNA) where: Base-Base interactions energy: -361.810 where: short stacking energy: -126.277 Base-Backbone interact. energy: -0.191 local terms energy: -138.006941 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -477.742835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.742835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.471325 (E_RNA) where: Base-Base interactions energy: -351.329 where: short stacking energy: -130.993 Base-Backbone interact. energy: -0.151 local terms energy: -136.991522 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 10.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -459.959028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.959028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.088556 (E_RNA) where: Base-Base interactions energy: -328.974 where: short stacking energy: -120.193 Base-Backbone interact. energy: -0.039 local terms energy: -137.075576 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -29.039 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -446.520754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.520754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.508906 (E_RNA) where: Base-Base interactions energy: -328.800 where: short stacking energy: -115.068 Base-Backbone interact. energy: -0.149 local terms energy: -120.560005 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -519.818720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.818720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.522549 (E_RNA) where: Base-Base interactions energy: -386.650 where: short stacking energy: -141.274 Base-Backbone interact. energy: 0.148 local terms energy: -136.019910 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -410.832447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.832447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.626163 (E_RNA) where: Base-Base interactions energy: -314.374 where: short stacking energy: -117.460 Base-Backbone interact. energy: 0.007 local terms energy: -102.259368 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 5.794 (S_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: 8 Temperature: 1.200000 Total energy: -463.200332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.200332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.208665 (E_RNA) where: Base-Base interactions energy: -346.737 where: short stacking energy: -127.211 Base-Backbone interact. energy: -1.258 local terms energy: -124.212796 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 9.008 (S_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: 8 Temperature: 1.250000 Total energy: -425.414901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.414901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.379071 (E_RNA) where: Base-Base interactions energy: -315.772 where: short stacking energy: -115.718 Base-Backbone interact. energy: -1.499 local terms energy: -110.107947 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -420.027475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.027475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.113767 (E_RNA) where: Base-Base interactions energy: -308.976 where: short stacking energy: -115.172 Base-Backbone interact. energy: -0.538 local terms energy: -118.598826 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 8.086 (S_DIST_RNA) chem. 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: -431.470604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.470604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.089571 (E_RNA) where: Base-Base interactions energy: -314.461 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.071 local terms energy: -129.557698 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 12.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -497.862461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.862461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285048 (E_RNA) where: Base-Base interactions energy: -371.566 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.314 local terms energy: -126.404687 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -484.328714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.328714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.785811 (E_RNA) where: Base-Base interactions energy: -359.140 where: short stacking energy: -126.963 Base-Backbone interact. energy: 2.329 local terms energy: -135.974947 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -467.230076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.230076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.314102 (E_RNA) where: Base-Base interactions energy: -346.453 where: short stacking energy: -117.956 Base-Backbone interact. energy: -0.070 local terms energy: -123.791497 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -539.541735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.541735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.835362 (E_RNA) where: Base-Base interactions energy: -389.042 where: short stacking energy: -140.205 Base-Backbone interact. energy: -0.207 local terms energy: -154.586328 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -453.040983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.040983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.886224 (E_RNA) where: Base-Base interactions energy: -333.544 where: short stacking energy: -123.617 Base-Backbone interact. energy: -0.375 local terms energy: -132.967476 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 13.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -468.422470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.422470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.378760 (E_RNA) where: Base-Base interactions energy: -359.150 where: short stacking energy: -120.707 Base-Backbone interact. energy: 0.924 local terms energy: -111.169513 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -448.571770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.571770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.066350 (E_RNA) where: Base-Base interactions energy: -342.658 where: short stacking energy: -129.657 Base-Backbone interact. energy: -0.163 local terms energy: -115.245089 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -445.990927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.990927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.208187 (E_RNA) where: Base-Base interactions energy: -337.138 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.212 local terms energy: -112.858157 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -417.095570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.095570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.496822 (E_RNA) where: Base-Base interactions energy: -316.884 where: short stacking energy: -125.635 Base-Backbone interact. energy: 1.785 local terms energy: -118.531520 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 15.401 (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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -442.345783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.345783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.981552 (E_RNA) where: Base-Base interactions energy: -338.251 where: short stacking energy: -124.933 Base-Backbone interact. energy: -0.049 local terms energy: -109.681267 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -36.291 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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -510.652695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.652695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.151543 (E_RNA) where: Base-Base interactions energy: -371.401 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.602 local terms energy: -140.148946 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -33.434 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: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -488.486153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.486153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.093700 (E_RNA) where: Base-Base interactions energy: -362.018 where: short stacking energy: -126.312 Base-Backbone interact. energy: -0.023 local terms energy: -132.052573 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 5.608 (S_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: 10 Temperature: 1.000000 Total energy: -551.260240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.260240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774937 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.413 local terms energy: -138.067368 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -464.198565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.198565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.409334 (E_RNA) where: Base-Base interactions energy: -335.512 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.224 local terms energy: -132.672884 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -500.613722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.613722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.753480 (E_RNA) where: Base-Base interactions energy: -380.517 where: short stacking energy: -145.953 Base-Backbone interact. energy: 3.326 local terms energy: -127.513980 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -431.521561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.521561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.109610 (E_RNA) where: Base-Base interactions energy: -325.561 where: short stacking energy: -118.365 Base-Backbone interact. energy: 1.068 local terms energy: -114.616734 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -26.797 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -447.099982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.099982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.066033 (E_RNA) where: Base-Base interactions energy: -336.497 where: short stacking energy: -124.331 Base-Backbone interact. energy: -0.472 local terms energy: -116.097725 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -432.349836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.349836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.945399 (E_RNA) where: Base-Base interactions energy: -324.772 where: short stacking energy: -124.002 Base-Backbone interact. energy: 0.860 local terms energy: -118.034115 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 9.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -454.398694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.398694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.965962 (E_RNA) where: Base-Base interactions energy: -341.932 where: short stacking energy: -133.234 Base-Backbone interact. energy: -0.341 local terms energy: -118.693226 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -419.515458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.515458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.162612 (E_RNA) where: Base-Base interactions energy: -320.018 where: short stacking energy: -121.916 Base-Backbone interact. energy: 0.152 local terms energy: -112.297044 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 12.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -501.910512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.910512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.294673 (E_RNA) where: Base-Base interactions energy: -364.115 where: short stacking energy: -131.469 Base-Backbone interact. energy: -0.471 local terms energy: -140.134795 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -557.951935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.951935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062799 (E_RNA) where: Base-Base interactions energy: -408.067 where: short stacking energy: -148.869 Base-Backbone interact. energy: -0.129 local terms energy: -149.867329 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -43.621 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: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -471.713505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.713505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.124014 (E_RNA) where: Base-Base interactions energy: -355.483 where: short stacking energy: -124.399 Base-Backbone interact. energy: 2.101 local terms energy: -122.978331 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -549.659589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.659589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.168568 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.308 local terms energy: -138.175257 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -453.948842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.948842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.846074 (E_RNA) where: Base-Base interactions energy: -346.270 where: short stacking energy: -123.282 Base-Backbone interact. energy: 0.883 local terms energy: -113.458560 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -464.358506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.358506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.879828 (E_RNA) where: Base-Base interactions energy: -346.355 where: short stacking energy: -128.585 Base-Backbone interact. energy: -0.676 local terms energy: -128.848932 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 11.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -422.521211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.521211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.717236 (E_RNA) where: Base-Base interactions energy: -309.594 where: short stacking energy: -106.337 Base-Backbone interact. energy: -0.418 local terms energy: -121.705586 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 9.196 (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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -459.135274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.135274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.191527 (E_RNA) where: Base-Base interactions energy: -342.812 where: short stacking energy: -129.254 Base-Backbone interact. energy: 0.273 local terms energy: -129.652263 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 13.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -423.575516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.575516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.786914 (E_RNA) where: Base-Base interactions energy: -321.507 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.191 local terms energy: -112.088831 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 10.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -416.199467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.199467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.455450 (E_RNA) where: Base-Base interactions energy: -307.489 where: short stacking energy: -115.071 Base-Backbone interact. energy: 0.743 local terms energy: -127.709256 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -31.763 Dist. restrs. and SS energy: 18.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -574.597131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.597131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254155 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.190 local terms energy: -158.349183 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -41.329 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: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -507.611068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.611068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.563746 (E_RNA) where: Base-Base interactions energy: -377.824 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.303 local terms energy: -131.437124 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -560.868039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.868039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.087727 (E_RNA) where: Base-Base interactions energy: -411.046 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.032 local terms energy: -151.009857 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -475.430873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.430873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.179697 (E_RNA) where: Base-Base interactions energy: -364.371 where: short stacking energy: -121.609 Base-Backbone interact. energy: 0.006 local terms energy: -115.815397 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -26.928 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: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -486.914189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.914189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.533267 (E_RNA) where: Base-Base interactions energy: -351.915 where: short stacking energy: -134.111 Base-Backbone interact. energy: -0.478 local terms energy: -139.140698 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 4.619 (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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -474.594579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.594579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.576369 (E_RNA) where: Base-Base interactions energy: -358.347 where: short stacking energy: -127.256 Base-Backbone interact. energy: -0.137 local terms energy: -118.092243 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -534.159129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.305642 (E_RNA) where: Base-Base interactions energy: -405.226 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.740 local terms energy: -128.339898 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -46.170 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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -415.941804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.941804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.969710 (E_RNA) where: Base-Base interactions energy: -308.379 where: short stacking energy: -121.534 Base-Backbone interact. energy: 1.476 local terms energy: -122.066789 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 13.028 (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: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -437.781823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.781823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.463556 (E_RNA) where: Base-Base interactions energy: -322.443 where: short stacking energy: -129.484 Base-Backbone interact. energy: 0.585 local terms energy: -126.605898 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 10.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -411.995403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.995403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.320601 (E_RNA) where: Base-Base interactions energy: -318.249 where: short stacking energy: -121.119 Base-Backbone interact. energy: -1.203 local terms energy: -106.869255 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 14.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -566.853268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.853268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013440 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -149.079 Base-Backbone interact. energy: -0.152 local terms energy: -151.236827 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -42.172 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -576.515645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.515645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.321384 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.004 local terms energy: -148.309880 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -491.388757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.388757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.771846 (E_RNA) where: Base-Base interactions energy: -361.560 where: short stacking energy: -130.171 Base-Backbone interact. energy: -0.241 local terms energy: -131.970344 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 2.383 (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: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -512.293856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.293856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.605909 (E_RNA) where: Base-Base interactions energy: -374.530 where: short stacking energy: -135.402 Base-Backbone interact. energy: -1.326 local terms energy: -142.749953 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 6.312 (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: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -449.081610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.081610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.670479 (E_RNA) where: Base-Base interactions energy: -340.233 where: short stacking energy: -116.611 Base-Backbone interact. energy: 1.673 local terms energy: -112.109843 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -571.113438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.564316 (E_RNA) where: Base-Base interactions energy: -419.480 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.001 local terms energy: -152.083429 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -47.112 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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -470.435545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.435545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.182440 (E_RNA) where: Base-Base interactions energy: -349.365 where: short stacking energy: -123.784 Base-Backbone interact. energy: -0.054 local terms energy: -123.763617 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -430.359183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.359183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.715959 (E_RNA) where: Base-Base interactions energy: -319.616 where: short stacking energy: -114.849 Base-Backbone interact. energy: -1.055 local terms energy: -121.044679 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 11.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -430.062050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.062050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.374626 (E_RNA) where: Base-Base interactions energy: -312.489 where: short stacking energy: -113.487 Base-Backbone interact. energy: -0.102 local terms energy: -130.782908 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 13.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -412.002975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.002975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.681233 (E_RNA) where: Base-Base interactions energy: -317.149 where: short stacking energy: -118.666 Base-Backbone interact. energy: 0.035 local terms energy: -106.568036 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 11.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -569.798375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.798375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.387132 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.499 local terms energy: -148.235561 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -580.059594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.059594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.650431 (E_RNA) where: Base-Base interactions energy: -439.136 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.051 local terms energy: -141.537476 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -508.166685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.166685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687071 (E_RNA) where: Base-Base interactions energy: -377.521 where: short stacking energy: -134.027 Base-Backbone interact. energy: -0.398 local terms energy: -133.767532 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -496.329725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.329725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.374926 (E_RNA) where: Base-Base interactions energy: -356.804 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.249 local terms energy: -141.322278 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -572.231916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.716694 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.132 local terms energy: -154.039116 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -48.049 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: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -440.844472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.844472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.943767 (E_RNA) where: Base-Base interactions energy: -332.826 where: short stacking energy: -110.294 Base-Backbone interact. energy: 0.231 local terms energy: -112.349607 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -474.231925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.231925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.906864 (E_RNA) where: Base-Base interactions energy: -358.884 where: short stacking energy: -133.215 Base-Backbone interact. energy: -1.371 local terms energy: -116.652284 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -414.331693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.331693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.107112 (E_RNA) where: Base-Base interactions energy: -309.308 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.666 local terms energy: -113.133227 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -408.177099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.177099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.171755 (E_RNA) where: Base-Base interactions energy: -313.835 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.554 local terms energy: -106.783084 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -419.156115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.156115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.220382 (E_RNA) where: Base-Base interactions energy: -307.203 where: short stacking energy: -116.725 Base-Backbone interact. energy: -0.335 local terms energy: -123.682078 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 12.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -572.911530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.911530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.248817 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.116 local terms energy: -166.446180 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -582.611310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.611310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.177951 (E_RNA) where: Base-Base interactions energy: -440.090 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.003 local terms energy: -146.016364 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -507.749026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.749026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.924132 (E_RNA) where: Base-Base interactions energy: -370.342 where: short stacking energy: -139.469 Base-Backbone interact. energy: -1.380 local terms energy: -142.201349 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -573.244695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.593865 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.000 local terms energy: -152.004992 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -496.173473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.173473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.058074 (E_RNA) where: Base-Base interactions energy: -358.876 where: short stacking energy: -126.184 Base-Backbone interact. energy: -0.338 local terms energy: -137.843849 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -479.371516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.371516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.312763 (E_RNA) where: Base-Base interactions energy: -358.373 where: short stacking energy: -121.817 Base-Backbone interact. energy: -0.012 local terms energy: -122.926961 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -442.557040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.557040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.373055 (E_RNA) where: Base-Base interactions energy: -320.466 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.061 local terms energy: -124.846600 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -452.020299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.020299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.776842 (E_RNA) where: Base-Base interactions energy: -330.839 where: short stacking energy: -130.138 Base-Backbone interact. energy: -0.481 local terms energy: -132.457167 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 11.757 (S_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: 15 Temperature: 1.300000 Total energy: -443.089957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.089957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.131121 (E_RNA) where: Base-Base interactions energy: -327.872 where: short stacking energy: -120.912 Base-Backbone interact. energy: -0.015 local terms energy: -120.244260 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -428.071017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.071017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.206245 (E_RNA) where: Base-Base interactions energy: -326.153 where: short stacking energy: -124.277 Base-Backbone interact. energy: -0.280 local terms energy: -112.773105 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 11.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -587.481750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.481750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.702767 (E_RNA) where: Base-Base interactions energy: -429.556 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.002 local terms energy: -159.388509 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -572.664523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.664523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.733895 (E_RNA) where: Base-Base interactions energy: -417.524 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.146 local terms energy: -155.063453 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -593.393159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.393159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.703741 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.001 local terms energy: -162.656898 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -492.614959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.614959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.859205 (E_RNA) where: Base-Base interactions energy: -365.105 where: short stacking energy: -132.855 Base-Backbone interact. energy: 0.013 local terms energy: -132.766790 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -495.783278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.783278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.113473 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -134.317 Base-Backbone interact. energy: 0.747 local terms energy: -131.594104 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -505.256198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.256198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.997418 (E_RNA) where: Base-Base interactions energy: -374.006 where: short stacking energy: -137.383 Base-Backbone interact. energy: -0.643 local terms energy: -134.347828 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -452.975124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.975124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.194476 (E_RNA) where: Base-Base interactions energy: -345.066 where: short stacking energy: -136.483 Base-Backbone interact. energy: 1.173 local terms energy: -116.553908 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -424.089418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.089418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.146239 (E_RNA) where: Base-Base interactions energy: -325.119 where: short stacking energy: -118.978 Base-Backbone interact. energy: 1.060 local terms energy: -104.086526 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -433.687183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.687183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.448880 (E_RNA) where: Base-Base interactions energy: -324.872 where: short stacking energy: -115.276 Base-Backbone interact. energy: 0.665 local terms energy: -114.241611 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -444.375492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.375492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.563750 (E_RNA) where: Base-Base interactions energy: -329.133 where: short stacking energy: -121.810 Base-Backbone interact. energy: -0.022 local terms energy: -121.408985 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -593.468735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.468735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.689792 (E_RNA) where: Base-Base interactions energy: -439.906 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.292 local terms energy: -155.985529 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -600.937078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.937078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.325464 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.122 local terms energy: -170.040407 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -47.390 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: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -549.599994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.062450 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -147.981 Base-Backbone interact. energy: -0.166 local terms energy: -144.110187 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -42.228 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: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -504.749970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.749970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.143893 (E_RNA) where: Base-Base interactions energy: -367.166 where: short stacking energy: -134.952 Base-Backbone interact. energy: 0.020 local terms energy: -138.998011 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -496.345776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.345776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.732410 (E_RNA) where: Base-Base interactions energy: -356.335 where: short stacking energy: -131.025 Base-Backbone interact. energy: -0.372 local terms energy: -143.025201 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -480.163122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.163122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.701666 (E_RNA) where: Base-Base interactions energy: -360.727 where: short stacking energy: -136.237 Base-Backbone interact. energy: -0.571 local terms energy: -129.865641 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 10.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -506.439391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.439391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.186795 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.346 local terms energy: -112.392522 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -461.246153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.246153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.701306 (E_RNA) where: Base-Base interactions energy: -335.219 where: short stacking energy: -124.963 Base-Backbone interact. energy: -0.281 local terms energy: -134.201448 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -432.655894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.655894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.254469 (E_RNA) where: Base-Base interactions energy: -331.022 where: short stacking energy: -114.103 Base-Backbone interact. energy: 2.936 local terms energy: -107.168856 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -458.832234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.832234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.885323 (E_RNA) where: Base-Base interactions energy: -337.859 where: short stacking energy: -117.082 Base-Backbone interact. energy: -0.308 local terms energy: -128.718834 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -607.292301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.292301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.467812 (E_RNA) where: Base-Base interactions energy: -443.779 where: short stacking energy: -174.353 Base-Backbone interact. energy: -0.001 local terms energy: -163.688139 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.169 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: 18 Temperature: 0.950000 Total energy: -577.908126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025724 (E_RNA) where: Base-Base interactions energy: -426.396 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.157 local terms energy: -153.936429 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -548.554567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.554567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.536301 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.106 local terms energy: -148.265598 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -510.140565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.140565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.612140 (E_RNA) where: Base-Base interactions energy: -366.589 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.090 local terms energy: -144.933389 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -39.998 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -483.899924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.899924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.794720 (E_RNA) where: Base-Base interactions energy: -366.353 where: short stacking energy: -132.885 Base-Backbone interact. energy: -0.715 local terms energy: -122.726371 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -462.740721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.740721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.964134 (E_RNA) where: Base-Base interactions energy: -343.093 where: short stacking energy: -126.997 Base-Backbone interact. energy: -0.816 local terms energy: -127.054636 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 8.223 (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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -522.633478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.633478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.136565 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -139.205 Base-Backbone interact. energy: -1.060 local terms energy: -118.604286 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -452.004451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.004451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.825004 (E_RNA) where: Base-Base interactions energy: -345.501 where: short stacking energy: -122.135 Base-Backbone interact. energy: 0.946 local terms energy: -115.270867 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -29.320 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: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -459.262104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.262104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.299819 (E_RNA) where: Base-Base interactions energy: -341.865 where: short stacking energy: -128.582 Base-Backbone interact. energy: -0.146 local terms energy: -120.289054 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -390.459878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.459878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.860386 (E_RNA) where: Base-Base interactions energy: -291.495 where: short stacking energy: -100.860 Base-Backbone interact. energy: 5.470 local terms energy: -108.835772 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 4.401 (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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -612.631901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.631901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.824296 (E_RNA) where: Base-Base interactions energy: -447.765 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.016 local terms energy: -165.042853 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -591.496927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.496927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706393 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.001 local terms energy: -158.142463 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -557.967582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.967582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638289 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.389 local terms energy: -150.672730 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -45.450 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -509.904261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.904261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.105390 (E_RNA) where: Base-Base interactions energy: -378.114 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.342 local terms energy: -133.649755 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -509.163206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.163206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.575862 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -138.929 Base-Backbone interact. energy: -0.463 local terms energy: -135.564424 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -527.820495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.820495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.925737 (E_RNA) where: Base-Base interactions energy: -390.913 where: short stacking energy: -140.488 Base-Backbone interact. energy: -0.151 local terms energy: -136.861999 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -36.739 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: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -439.601493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.601493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.426401 (E_RNA) where: Base-Base interactions energy: -336.351 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.673 local terms energy: -116.402611 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 13.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -470.841957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.841957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.467370 (E_RNA) where: Base-Base interactions energy: -340.272 where: short stacking energy: -111.604 Base-Backbone interact. energy: 0.508 local terms energy: -133.702999 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 2.625 (S_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: -434.317736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.317736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.562714 (E_RNA) where: Base-Base interactions energy: -316.698 where: short stacking energy: -116.830 Base-Backbone interact. energy: 4.139 local terms energy: -127.003513 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 5.245 (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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -413.919522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.919522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.894315 (E_RNA) where: Base-Base interactions energy: -313.879 where: short stacking energy: -112.169 Base-Backbone interact. energy: 0.786 local terms energy: -111.801872 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 10.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -610.850838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.850838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.065860 (E_RNA) where: Base-Base interactions energy: -446.431 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.001 local terms energy: -164.633992 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -586.380325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.380325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.456713 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.001 local terms energy: -153.400720 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -541.851724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.851724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.440010 (E_RNA) where: Base-Base interactions energy: -393.612 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.183 local terms energy: -148.644273 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -501.787994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.787994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.335050 (E_RNA) where: Base-Base interactions energy: -363.619 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.581 local terms energy: -142.135118 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -532.477396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.477396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.046836 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.031 local terms energy: -130.586464 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -38.311 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -512.136346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.136346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.585183 (E_RNA) where: Base-Base interactions energy: -387.398 where: short stacking energy: -148.437 Base-Backbone interact. energy: 1.660 local terms energy: -128.848057 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 2.449 (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: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -475.906388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.906388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.229853 (E_RNA) where: Base-Base interactions energy: -362.251 where: short stacking energy: -127.345 Base-Backbone interact. energy: -0.594 local terms energy: -118.385475 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -423.800363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.800363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.168204 (E_RNA) where: Base-Base interactions energy: -321.463 where: short stacking energy: -119.922 Base-Backbone interact. energy: -0.699 local terms energy: -116.047613 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -30.416 Dist. restrs. and SS energy: 14.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -434.981554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.981554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.279359 (E_RNA) where: Base-Base interactions energy: -321.286 where: short stacking energy: -125.079 Base-Backbone interact. energy: -0.530 local terms energy: -118.463403 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 5.298 (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: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -414.675941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.675941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.733164 (E_RNA) where: Base-Base interactions energy: -313.166 where: short stacking energy: -115.749 Base-Backbone interact. energy: 2.518 local terms energy: -113.084866 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -604.622198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.622198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667262 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.041 local terms energy: -172.315335 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -589.027142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.027142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.371360 (E_RNA) where: Base-Base interactions energy: -441.018 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.001 local terms energy: -149.181390 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -529.743876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.743876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.325412 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.058 local terms energy: -138.853194 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -499.100334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.100334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.883289 (E_RNA) where: Base-Base interactions energy: -367.325 where: short stacking energy: -130.668 Base-Backbone interact. energy: -1.209 local terms energy: -140.349048 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -513.934504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.934504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.781986 (E_RNA) where: Base-Base interactions energy: -382.604 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.043 local terms energy: -132.135474 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -518.921873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.921873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.321411 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -141.480 Base-Backbone interact. energy: -0.005 local terms energy: -119.036960 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -42.282 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: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -486.559351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.559351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.352322 (E_RNA) where: Base-Base interactions energy: -350.970 where: short stacking energy: -125.812 Base-Backbone interact. energy: -1.252 local terms energy: -137.130271 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -448.037094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.037094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.731750 (E_RNA) where: Base-Base interactions energy: -339.118 where: short stacking energy: -126.827 Base-Backbone interact. energy: 0.443 local terms energy: -116.057064 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -445.676849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.676849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.939399 (E_RNA) where: Base-Base interactions energy: -324.988 where: short stacking energy: -125.190 Base-Backbone interact. energy: -1.365 local terms energy: -134.833947 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 14.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -425.978554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.978554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.457848 (E_RNA) where: Base-Base interactions energy: -325.834 where: short stacking energy: -115.785 Base-Backbone interact. energy: -0.806 local terms energy: -103.817506 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 4.479 (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: 22 Temperature: 0.900000 Total energy: -598.515565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.515565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.669223 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.239 local terms energy: -161.965104 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -600.142667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.142667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.322924 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.122 local terms energy: -161.236211 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -51.569 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: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -536.326712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.326712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.110391 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.163 local terms energy: -133.708830 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.784 (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: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -495.660263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.660263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.961587 (E_RNA) where: Base-Base interactions energy: -355.809 where: short stacking energy: -133.225 Base-Backbone interact. energy: -0.089 local terms energy: -145.063734 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -544.722181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.722181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.157323 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.004 local terms energy: -142.381754 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -520.705564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.705564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.321654 (E_RNA) where: Base-Base interactions energy: -386.073 where: short stacking energy: -140.026 Base-Backbone interact. energy: -0.020 local terms energy: -135.228414 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -37.150 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: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -468.813721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.813721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.047580 (E_RNA) where: Base-Base interactions energy: -355.582 where: short stacking energy: -131.750 Base-Backbone interact. energy: 4.453 local terms energy: -120.918039 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -463.025162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.025162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.317750 (E_RNA) where: Base-Base interactions energy: -334.614 where: short stacking energy: -125.891 Base-Backbone interact. energy: -0.134 local terms energy: -133.569913 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -428.606595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.606595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.844733 (E_RNA) where: Base-Base interactions energy: -316.361 where: short stacking energy: -123.311 Base-Backbone interact. energy: -1.816 local terms energy: -127.384032 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 16.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -403.541668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.541668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.107796 (E_RNA) where: Base-Base interactions energy: -298.398 where: short stacking energy: -112.211 Base-Backbone interact. energy: -1.142 local terms energy: -109.590304 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -597.672925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.672925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.836262 (E_RNA) where: Base-Base interactions energy: -442.542 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.002 local terms energy: -156.509818 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -599.670793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.670793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.797753 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.080 local terms energy: -160.565691 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.828 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: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -549.089894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.089894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.857897 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.341 local terms energy: -144.611567 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -573.788482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.788482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.115019 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.005 local terms energy: -160.369322 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -484.262542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.262542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.099690 (E_RNA) where: Base-Base interactions energy: -358.788 where: short stacking energy: -127.237 Base-Backbone interact. energy: -0.548 local terms energy: -126.764389 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -524.381032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.381032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.784924 (E_RNA) where: Base-Base interactions energy: -377.784 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.124 local terms energy: -147.876627 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -480.305373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.305373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.822743 (E_RNA) where: Base-Base interactions energy: -359.548 where: short stacking energy: -127.126 Base-Backbone interact. energy: 0.361 local terms energy: -124.587320 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -474.224432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.224432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.559716 (E_RNA) where: Base-Base interactions energy: -366.431 where: short stacking energy: -129.714 Base-Backbone interact. energy: -0.344 local terms energy: -113.784900 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -424.902654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.902654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.379007 (E_RNA) where: Base-Base interactions energy: -337.982 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.699 local terms energy: -104.170035 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 14.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -393.742723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.742723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.486159 (E_RNA) where: Base-Base interactions energy: -292.259 where: short stacking energy: -104.846 Base-Backbone interact. energy: 1.622 local terms energy: -110.293928 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -610.756729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.756729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.939413 (E_RNA) where: Base-Base interactions energy: -444.173 where: short stacking energy: -171.763 Base-Backbone interact. energy: -0.005 local terms energy: -166.761573 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.166 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: 24 Temperature: 0.950000 Total energy: -592.974293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.974293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.717339 (E_RNA) where: Base-Base interactions energy: -439.132 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.002 local terms energy: -154.658733 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -550.971609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.971609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.652783 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.119 local terms energy: -143.295964 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -564.767023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.767023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.942300 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -158.104 Base-Backbone interact. energy: -0.003 local terms energy: -140.497608 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -46.926 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: 24 Temperature: 1.100000 Total energy: -532.085658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.085658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.487642 (E_RNA) where: Base-Base interactions energy: -395.819 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.004 local terms energy: -136.664622 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -471.955537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.955537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.867912 (E_RNA) where: Base-Base interactions energy: -355.570 where: short stacking energy: -128.651 Base-Backbone interact. energy: -1.158 local terms energy: -126.140076 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -489.137816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.137816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.261012 (E_RNA) where: Base-Base interactions energy: -361.389 where: short stacking energy: -131.377 Base-Backbone interact. energy: 0.757 local terms energy: -130.629659 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -469.349471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.349471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.991979 (E_RNA) where: Base-Base interactions energy: -354.091 where: short stacking energy: -127.964 Base-Backbone interact. energy: 5.701 local terms energy: -122.601388 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -442.647277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.647277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.203843 (E_RNA) where: Base-Base interactions energy: -326.647 where: short stacking energy: -107.562 Base-Backbone interact. energy: -0.213 local terms energy: -119.343080 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 3.557 (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: 24 Temperature: 1.350000 Total energy: -425.040367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.040367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.354650 (E_RNA) where: Base-Base interactions energy: -323.140 where: short stacking energy: -120.822 Base-Backbone interact. energy: 0.469 local terms energy: -114.683831 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 12.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -616.581824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.581824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.803900 (E_RNA) where: Base-Base interactions energy: -446.702 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.001 local terms energy: -170.100318 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -592.408986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.408986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.628314 (E_RNA) where: Base-Base interactions energy: -437.995 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.616 local terms energy: -154.622047 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -542.864619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.864619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.038874 (E_RNA) where: Base-Base interactions energy: -399.166 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.146 local terms energy: -144.726688 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -575.290587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.771823 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.002 local terms energy: -155.072120 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -554.143001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.394734 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.001 local terms energy: -141.317953 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -476.765434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.765434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.187728 (E_RNA) where: Base-Base interactions energy: -354.161 where: short stacking energy: -137.005 Base-Backbone interact. energy: 2.354 local terms energy: -130.380735 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 5.422 (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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -488.815588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.815588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.289387 (E_RNA) where: Base-Base interactions energy: -373.258 where: short stacking energy: -135.390 Base-Backbone interact. energy: -0.163 local terms energy: -118.868650 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -440.158376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.158376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.497298 (E_RNA) where: Base-Base interactions energy: -334.139 where: short stacking energy: -113.731 Base-Backbone interact. energy: -1.517 local terms energy: -111.841119 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -474.081417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.081417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.245528 (E_RNA) where: Base-Base interactions energy: -348.940 where: short stacking energy: -124.423 Base-Backbone interact. energy: -0.021 local terms energy: -128.284735 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 3.164 (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: 25 Temperature: 1.350000 Total energy: -412.311034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.311034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.804916 (E_RNA) where: Base-Base interactions energy: -285.460 where: short stacking energy: -107.918 Base-Backbone interact. energy: -0.762 local terms energy: -134.583039 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -596.409618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.409618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520566 (E_RNA) where: Base-Base interactions energy: -443.263 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.001 local terms energy: -153.257083 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -45.812 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -606.625174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.625174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.907693 (E_RNA) where: Base-Base interactions energy: -442.660 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.000 local terms energy: -164.247632 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -588.102107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.327842 (E_RNA) where: Base-Base interactions energy: -440.312 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.001 local terms energy: -148.014447 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -542.262988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.262988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.520628 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -135.370 Base-Backbone interact. energy: -0.129 local terms energy: -141.460912 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -40.030 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: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -558.645749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.645749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.765355 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -145.555 Base-Backbone interact. energy: -0.519 local terms energy: -152.082412 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -474.621540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.621540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.915560 (E_RNA) where: Base-Base interactions energy: -350.409 where: short stacking energy: -130.023 Base-Backbone interact. energy: -1.200 local terms energy: -133.753028 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -493.232563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.232563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.612427 (E_RNA) where: Base-Base interactions energy: -367.024 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.111 local terms energy: -127.477214 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -438.923001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.923001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.542585 (E_RNA) where: Base-Base interactions energy: -323.294 where: short stacking energy: -115.573 Base-Backbone interact. energy: 1.530 local terms energy: -123.778953 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 6.620 (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: 26 Temperature: 1.300000 Total energy: -458.585205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.585205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.726507 (E_RNA) where: Base-Base interactions energy: -355.306 where: short stacking energy: -126.136 Base-Backbone interact. energy: -0.283 local terms energy: -104.138170 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -8.722 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -398.647891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.647891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.314466 (E_RNA) where: Base-Base interactions energy: -313.318 where: short stacking energy: -105.219 Base-Backbone interact. energy: -0.525 local terms energy: -91.471267 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -602.217654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.217654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.466823 (E_RNA) where: Base-Base interactions energy: -446.961 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.003 local terms energy: -155.503043 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -599.681671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088260 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.001 local terms energy: -165.775347 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -597.114720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364684 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.001 local terms energy: -160.685085 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -585.602266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.602266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.032968 (E_RNA) where: Base-Base interactions energy: -427.042 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.003 local terms energy: -161.048801 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -516.664271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.664271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.215870 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.118 local terms energy: -132.262062 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 4.552 (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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -504.369298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.369298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.505845 (E_RNA) where: Base-Base interactions energy: -373.092 where: short stacking energy: -137.126 Base-Backbone interact. energy: -0.538 local terms energy: -132.875299 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -456.783756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.783756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.312535 (E_RNA) where: Base-Base interactions energy: -340.253 where: short stacking energy: -122.798 Base-Backbone interact. energy: 1.522 local terms energy: -124.581222 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -462.564182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.564182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.014828 (E_RNA) where: Base-Base interactions energy: -352.696 where: short stacking energy: -122.047 Base-Backbone interact. energy: 0.421 local terms energy: -114.739998 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 4.451 (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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -434.145481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.145481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.842077 (E_RNA) where: Base-Base interactions energy: -324.772 where: short stacking energy: -117.691 Base-Backbone interact. energy: 2.641 local terms energy: -121.711149 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 9.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -422.069402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.069402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.349472 (E_RNA) where: Base-Base interactions energy: -318.412 where: short stacking energy: -115.096 Base-Backbone interact. energy: -0.453 local terms energy: -118.484362 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 15.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -609.669047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.669047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.824887 (E_RNA) where: Base-Base interactions energy: -448.309 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.001 local terms energy: -161.702869 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -602.699603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.699603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.102645 (E_RNA) where: Base-Base interactions energy: -440.754 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.002 local terms energy: -162.345942 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -590.164739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.164739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.712935 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.165 local terms energy: -160.295091 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -580.293434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.293434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.571393 (E_RNA) where: Base-Base interactions energy: -422.953 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.011 local terms energy: -157.765986 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.278 (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: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -519.751627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.751627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.138180 (E_RNA) where: Base-Base interactions energy: -385.307 where: short stacking energy: -141.138 Base-Backbone interact. energy: 0.077 local terms energy: -136.908325 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -524.347930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.347930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.646132 (E_RNA) where: Base-Base interactions energy: -387.717 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.101 local terms energy: -137.828891 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -481.688833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.688833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.780464 (E_RNA) where: Base-Base interactions energy: -359.524 where: short stacking energy: -134.345 Base-Backbone interact. energy: 0.546 local terms energy: -125.801765 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -442.007659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.007659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.438653 (E_RNA) where: Base-Base interactions energy: -329.169 where: short stacking energy: -121.417 Base-Backbone interact. energy: -0.135 local terms energy: -122.134711 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 9.431 (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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -425.537527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.537527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.148310 (E_RNA) where: Base-Base interactions energy: -313.819 where: short stacking energy: -115.498 Base-Backbone interact. energy: -0.072 local terms energy: -118.686088 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -418.737709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.737709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.314647 (E_RNA) where: Base-Base interactions energy: -303.092 where: short stacking energy: -113.006 Base-Backbone interact. energy: -0.925 local terms energy: -129.298332 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 14.577 (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: 29 Temperature: 0.900000 Total energy: -611.361599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.361599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.906093 (E_RNA) where: Base-Base interactions energy: -443.227 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.001 local terms energy: -168.726390 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -594.735413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.032923 (E_RNA) where: Base-Base interactions energy: -441.506 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.000 local terms energy: -153.526996 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -597.689747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.689747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.946231 (E_RNA) where: Base-Base interactions energy: -442.311 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.000 local terms energy: -155.634874 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -575.969970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.969970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.147867 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.003 local terms energy: -150.996396 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -511.697342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.697342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.836875 (E_RNA) where: Base-Base interactions energy: -371.238 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.021 local terms energy: -142.577459 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -505.025016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.025016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.020994 (E_RNA) where: Base-Base interactions energy: -390.394 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.096 local terms energy: -116.530862 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -513.982578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.982578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.632958 (E_RNA) where: Base-Base interactions energy: -380.832 where: short stacking energy: -137.844 Base-Backbone interact. energy: -0.110 local terms energy: -136.691823 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -446.375858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.375858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.389840 (E_RNA) where: Base-Base interactions energy: -330.694 where: short stacking energy: -126.642 Base-Backbone interact. energy: -0.702 local terms energy: -123.994129 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -427.153854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.153854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.909007 (E_RNA) where: Base-Base interactions energy: -318.498 where: short stacking energy: -122.603 Base-Backbone interact. energy: -0.886 local terms energy: -123.336259 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 12.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -413.758625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.758625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.915403 (E_RNA) where: Base-Base interactions energy: -308.580 where: short stacking energy: -114.876 Base-Backbone interact. energy: 2.684 local terms energy: -117.018899 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -604.137619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.137619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.196932 (E_RNA) where: Base-Base interactions energy: -441.214 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.042 local terms energy: -162.941628 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -595.950679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.950679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.340687 (E_RNA) where: Base-Base interactions energy: -443.575 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.001 local terms energy: -152.835430 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -587.439632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.727766 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.246 local terms energy: -156.776518 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -595.705295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.705295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736873 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.001 local terms energy: -166.532301 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -51.844 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -516.308684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.308684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.741637 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -142.971 Base-Backbone interact. energy: 0.248 local terms energy: -119.032236 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -32.806 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: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -514.435458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.435458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.492745 (E_RNA) where: Base-Base interactions energy: -381.246 where: short stacking energy: -136.545 Base-Backbone interact. energy: -0.427 local terms energy: -134.820495 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -34.334 Dist. restrs. and SS energy: 2.057 (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: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -504.070521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.070521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.944957 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -135.536 Base-Backbone interact. energy: 0.262 local terms energy: -125.160448 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -36.232 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: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -438.353665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.353665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.197325 (E_RNA) where: Base-Base interactions energy: -325.784 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.789 local terms energy: -121.624307 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -33.449 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -437.001534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.001534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.669216 (E_RNA) where: Base-Base interactions energy: -318.100 where: short stacking energy: -117.878 Base-Backbone interact. energy: -0.732 local terms energy: -128.836516 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 10.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -395.978987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.978987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.476472 (E_RNA) where: Base-Base interactions energy: -309.387 where: short stacking energy: -113.561 Base-Backbone interact. energy: 0.082 local terms energy: -96.172283 where: bonds (distance) C4'-P energy: -8.228 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 9.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -607.822348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.822348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.005941 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.239 local terms energy: -171.887252 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -51.277 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: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -587.577997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.577997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728164 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.001 local terms energy: -156.165900 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -595.290181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.290181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.449187 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.003 local terms energy: -154.945419 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -48.575 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -599.706455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.706455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.764959 (E_RNA) where: Base-Base interactions energy: -439.597 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.206 local terms energy: -159.962117 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.788 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -514.647542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.647542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.245135 (E_RNA) where: Base-Base interactions energy: -393.123 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.057 local terms energy: -122.065392 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -510.445987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.445987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.903822 (E_RNA) where: Base-Base interactions energy: -371.122 where: short stacking energy: -131.707 Base-Backbone interact. energy: 0.673 local terms energy: -142.455225 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -491.162755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.162755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.290668 (E_RNA) where: Base-Base interactions energy: -358.898 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.045 local terms energy: -135.348199 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -441.090202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.090202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.485171 (E_RNA) where: Base-Base interactions energy: -332.254 where: short stacking energy: -119.625 Base-Backbone interact. energy: -0.589 local terms energy: -114.642089 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 6.395 (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: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -430.639450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.639450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.894825 (E_RNA) where: Base-Base interactions energy: -334.338 where: short stacking energy: -117.338 Base-Backbone interact. energy: -0.481 local terms energy: -105.076050 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 9.255 (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: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -388.404266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.404266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.919334 (E_RNA) where: Base-Base interactions energy: -293.632 where: short stacking energy: -113.380 Base-Backbone interact. energy: 0.988 local terms energy: -111.274940 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 15.515 (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: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -612.464082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.464082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.481667 (E_RNA) where: Base-Base interactions energy: -442.511 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.001 local terms energy: -169.969500 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -582.246291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.246291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.612061 (E_RNA) where: Base-Base interactions energy: -429.998 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.123 local terms energy: -153.033465 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -597.716444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.716444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993903 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.413 local terms energy: -158.935095 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -594.617650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.617650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.833388 (E_RNA) where: Base-Base interactions energy: -433.915 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.002 local terms energy: -160.916829 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -52.211 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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -515.010598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.010598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.036310 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -134.248 Base-Backbone interact. energy: -0.125 local terms energy: -139.237876 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -511.568728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.568728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.736908 (E_RNA) where: Base-Base interactions energy: -378.601 where: short stacking energy: -131.082 Base-Backbone interact. energy: -0.167 local terms energy: -134.742649 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -507.807999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.807999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.193662 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.082 local terms energy: -123.900105 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -440.700637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.700637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.303503 (E_RNA) where: Base-Base interactions energy: -323.202 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.391 local terms energy: -124.710484 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 7.603 (S_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: 32 Temperature: 1.300000 Total energy: -426.602983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.602983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.380859 (E_RNA) where: Base-Base interactions energy: -320.750 where: short stacking energy: -118.694 Base-Backbone interact. energy: -0.391 local terms energy: -117.239933 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 11.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -396.434521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.434521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.162107 (E_RNA) where: Base-Base interactions energy: -292.983 where: short stacking energy: -108.597 Base-Backbone interact. energy: 2.840 local terms energy: -122.019593 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 15.728 (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: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -603.121423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.121423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.134848 (E_RNA) where: Base-Base interactions energy: -442.798 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.156 local terms energy: -160.179958 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -50.657 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: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -596.481571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.481571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.644517 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.003 local terms energy: -155.083004 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.572 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -602.226888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.226888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.703297 (E_RNA) where: Base-Base interactions energy: -446.294 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.001 local terms energy: -156.408612 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -589.019509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.019509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.216272 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.124 local terms energy: -157.385560 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -512.488933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.488933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.950495 (E_RNA) where: Base-Base interactions energy: -382.531 where: short stacking energy: -134.692 Base-Backbone interact. energy: -0.354 local terms energy: -131.066377 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 1.462 (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: 33 Temperature: 1.150000 Total energy: -504.021206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.021206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.358466 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.028 local terms energy: -137.879801 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -503.636471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.636471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.695718 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.743 local terms energy: -120.475398 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -452.015231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.015231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.518013 (E_RNA) where: Base-Base interactions energy: -343.236 where: short stacking energy: -127.712 Base-Backbone interact. energy: -0.136 local terms energy: -124.086926 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 13.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -433.422483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.422483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.595741 (E_RNA) where: Base-Base interactions energy: -314.426 where: short stacking energy: -110.042 Base-Backbone interact. energy: 1.855 local terms energy: -129.025229 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -428.896562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.896562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.237225 (E_RNA) where: Base-Base interactions energy: -325.502 where: short stacking energy: -115.791 Base-Backbone interact. energy: -0.456 local terms energy: -109.278586 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 6.341 (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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -607.488696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.488696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.826461 (E_RNA) where: Base-Base interactions energy: -442.101 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.001 local terms energy: -165.724860 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -602.326958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.326958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.498926 (E_RNA) where: Base-Base interactions energy: -441.288 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.000 local terms energy: -161.210731 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -597.755356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.952082 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.001 local terms energy: -163.016010 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -587.920243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.920243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.249220 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.000 local terms energy: -163.654771 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -512.134111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.134111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.364814 (E_RNA) where: Base-Base interactions energy: -378.312 where: short stacking energy: -135.491 Base-Backbone interact. energy: 4.250 local terms energy: -140.303292 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -511.065528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.065528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.046498 (E_RNA) where: Base-Base interactions energy: -382.110 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.577 local terms energy: -129.360241 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -513.255197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.255197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.921157 (E_RNA) where: Base-Base interactions energy: -379.783 where: short stacking energy: -143.739 Base-Backbone interact. energy: 0.207 local terms energy: -134.345366 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -454.276290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.276290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.291975 (E_RNA) where: Base-Base interactions energy: -327.242 where: short stacking energy: -130.471 Base-Backbone interact. energy: -2.213 local terms energy: -134.115191 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -475.937191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.937191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.279930 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -129.630 Base-Backbone interact. energy: 1.534 local terms energy: -110.703306 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -35.792 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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -437.641443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.641443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.198775 (E_RNA) where: Base-Base interactions energy: -313.780 where: short stacking energy: -112.609 Base-Backbone interact. energy: -0.143 local terms energy: -128.275364 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -613.315885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.315885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.440521 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.211 local terms energy: -169.849756 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.770 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: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -596.623690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.623690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823198 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.161 local terms energy: -163.502459 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.666 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: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -600.974003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.974003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.280154 (E_RNA) where: Base-Base interactions energy: -448.999 where: short stacking energy: -169.244 Base-Backbone interact. energy: -0.043 local terms energy: -152.237587 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -580.108827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.108827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.423607 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.060 local terms energy: -155.383061 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -517.303559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.303559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.671524 (E_RNA) where: Base-Base interactions energy: -382.160 where: short stacking energy: -135.969 Base-Backbone interact. energy: -0.631 local terms energy: -135.880908 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -509.946847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.946847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.041265 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.101 local terms energy: -126.482529 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -499.069323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.069323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.598205 (E_RNA) where: Base-Base interactions energy: -392.515 where: short stacking energy: -135.842 Base-Backbone interact. energy: 0.821 local terms energy: -108.910406 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -462.210611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.210611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.037945 (E_RNA) where: Base-Base interactions energy: -348.699 where: short stacking energy: -128.322 Base-Backbone interact. energy: -0.717 local terms energy: -120.621225 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -439.046796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.046796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.877055 (E_RNA) where: Base-Base interactions energy: -336.048 where: short stacking energy: -120.397 Base-Backbone interact. energy: 1.866 local terms energy: -111.695177 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -414.533530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.533530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.339261 (E_RNA) where: Base-Base interactions energy: -307.859 where: short stacking energy: -107.972 Base-Backbone interact. energy: -0.134 local terms energy: -115.345833 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -604.560777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.560777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.760588 (E_RNA) where: Base-Base interactions energy: -445.331 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.085 local terms energy: -159.345136 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -51.353 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: 36 Temperature: 0.950000 Total energy: -607.683884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.683884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.115434 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.167 local terms energy: -162.001495 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -593.142328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.142328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269092 (E_RNA) where: Base-Base interactions energy: -432.161 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.046 local terms energy: -161.062013 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -571.194478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.194478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.788731 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.008 local terms energy: -150.565285 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -518.604536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.529157 (E_RNA) where: Base-Base interactions energy: -391.691 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.489 local terms energy: -131.348706 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 4.925 (S_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: 36 Temperature: 1.150000 Total energy: -497.833523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.833523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.506382 (E_RNA) where: Base-Base interactions energy: -375.087 where: short stacking energy: -134.601 Base-Backbone interact. energy: -0.619 local terms energy: -129.799944 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 7.673 (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: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -491.883467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.883467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.078571 (E_RNA) where: Base-Base interactions energy: -375.411 where: short stacking energy: -135.665 Base-Backbone interact. energy: 2.165 local terms energy: -119.832613 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -465.533701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.533701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.111489 (E_RNA) where: Base-Base interactions energy: -353.497 where: short stacking energy: -124.713 Base-Backbone interact. energy: -0.566 local terms energy: -117.047901 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -437.969363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.969363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.117960 (E_RNA) where: Base-Base interactions energy: -341.805 where: short stacking energy: -124.518 Base-Backbone interact. energy: 0.911 local terms energy: -101.224054 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -429.448823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.448823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.763682 (E_RNA) where: Base-Base interactions energy: -322.985 where: short stacking energy: -124.137 Base-Backbone interact. energy: 5.431 local terms energy: -120.209411 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -603.115843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.115843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.766903 (E_RNA) where: Base-Base interactions energy: -444.918 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.007 local terms energy: -158.842434 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.756 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: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -598.426730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.426730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.633931 (E_RNA) where: Base-Base interactions energy: -445.855 where: short stacking energy: -171.412 Base-Backbone interact. energy: -0.001 local terms energy: -152.778365 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -601.775743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.985708 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.001 local terms energy: -163.775005 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.312 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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -588.070641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.070641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.199827 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.015 local terms energy: -159.032981 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -524.350611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.350611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314373 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -137.975 Base-Backbone interact. energy: -1.081 local terms energy: -136.900856 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -498.574811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.574811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.745568 (E_RNA) where: Base-Base interactions energy: -375.345 where: short stacking energy: -132.269 Base-Backbone interact. energy: 0.615 local terms energy: -125.135210 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -502.902303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.902303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.033699 (E_RNA) where: Base-Base interactions energy: -375.913 where: short stacking energy: -138.679 Base-Backbone interact. energy: -0.179 local terms energy: -131.941157 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -483.797686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.797686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.053324 (E_RNA) where: Base-Base interactions energy: -353.712 where: short stacking energy: -132.620 Base-Backbone interact. energy: -0.274 local terms energy: -132.067445 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -441.938605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.938605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.955784 (E_RNA) where: Base-Base interactions energy: -329.442 where: short stacking energy: -125.154 Base-Backbone interact. energy: -0.260 local terms energy: -118.253016 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -419.777622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.777622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.345784 (E_RNA) where: Base-Base interactions energy: -316.978 where: short stacking energy: -112.743 Base-Backbone interact. energy: -2.388 local terms energy: -109.979690 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 9.568 (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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -604.668721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.668721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.914903 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.238 local terms energy: -161.776445 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.484 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -608.043429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.043429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.171947 (E_RNA) where: Base-Base interactions energy: -439.149 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.000 local terms energy: -169.022897 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -595.823463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252971 (E_RNA) where: Base-Base interactions energy: -430.027 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.042 local terms energy: -166.184110 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -594.186457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.404759 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.001 local terms energy: -158.883607 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -507.466285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.466285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.096467 (E_RNA) where: Base-Base interactions energy: -376.838 where: short stacking energy: -137.499 Base-Backbone interact. energy: 0.684 local terms energy: -134.307122 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -515.977195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.977195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.057843 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -134.254 Base-Backbone interact. energy: 0.223 local terms energy: -133.047549 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -501.992663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.992663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.410498 (E_RNA) where: Base-Base interactions energy: -374.855 where: short stacking energy: -137.971 Base-Backbone interact. energy: 0.052 local terms energy: -131.607118 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -492.342455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.342455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.915228 (E_RNA) where: Base-Base interactions energy: -356.703 where: short stacking energy: -129.474 Base-Backbone interact. energy: -1.685 local terms energy: -139.527113 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -430.870246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.870246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.320439 (E_RNA) where: Base-Base interactions energy: -329.094 where: short stacking energy: -116.625 Base-Backbone interact. energy: 0.501 local terms energy: -107.727166 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -398.445073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.445073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.606379 (E_RNA) where: Base-Base interactions energy: -305.497 where: short stacking energy: -117.005 Base-Backbone interact. energy: -0.306 local terms energy: -108.803301 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 16.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -608.883219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.883219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.088980 (E_RNA) where: Base-Base interactions energy: -441.016 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.001 local terms energy: -168.071739 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -50.991 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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -602.094550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.094550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381948 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.001 local terms energy: -161.828854 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -599.629885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746182 (E_RNA) where: Base-Base interactions energy: -432.807 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.160 local terms energy: -166.779000 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -50.924 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -587.716063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.716063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.204918 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.279 local terms energy: -158.749884 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -492.707860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.707860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.051390 (E_RNA) where: Base-Base interactions energy: -369.958 where: short stacking energy: -127.840 Base-Backbone interact. energy: -0.643 local terms energy: -124.045737 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -513.381923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.381923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.436144 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -140.812 Base-Backbone interact. energy: -1.124 local terms energy: -128.543940 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -499.230281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.230281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.496397 (E_RNA) where: Base-Base interactions energy: -362.102 where: short stacking energy: -134.728 Base-Backbone interact. energy: 0.979 local terms energy: -145.373820 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -474.818607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.818607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.405839 (E_RNA) where: Base-Base interactions energy: -358.365 where: short stacking energy: -134.152 Base-Backbone interact. energy: -0.705 local terms energy: -122.335164 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -420.843380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.843380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.512260 (E_RNA) where: Base-Base interactions energy: -311.967 where: short stacking energy: -116.339 Base-Backbone interact. energy: -0.176 local terms energy: -117.369079 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -440.954233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.954233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.224325 (E_RNA) where: Base-Base interactions energy: -329.964 where: short stacking energy: -124.855 Base-Backbone interact. energy: 0.047 local terms energy: -120.307494 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -605.714040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.714040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.148108 (E_RNA) where: Base-Base interactions energy: -435.785 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.207 local terms energy: -170.156503 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -605.870396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.870396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.015751 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.001 local terms energy: -165.012993 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -52.031 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: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -596.963015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.295934 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.009 local terms energy: -164.757857 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -589.874076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.874076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.010145 (E_RNA) where: Base-Base interactions energy: -432.615 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.000 local terms energy: -157.394525 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.869 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: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -520.931289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.931289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.837375 (E_RNA) where: Base-Base interactions energy: -390.863 where: short stacking energy: -136.696 Base-Backbone interact. energy: 0.093 local terms energy: -132.066985 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -502.844316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.844316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.875606 (E_RNA) where: Base-Base interactions energy: -378.717 where: short stacking energy: -126.766 Base-Backbone interact. energy: 2.051 local terms energy: -128.210508 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -33.209 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: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -498.857844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.857844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860742 (E_RNA) where: Base-Base interactions energy: -377.338 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.008 local terms energy: -123.514846 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -477.243941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.243941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.504242 (E_RNA) where: Base-Base interactions energy: -367.760 where: short stacking energy: -133.407 Base-Backbone interact. energy: 1.779 local terms energy: -114.522908 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -440.295764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.295764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.864133 (E_RNA) where: Base-Base interactions energy: -317.957 where: short stacking energy: -118.588 Base-Backbone interact. energy: -2.437 local terms energy: -130.470050 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 10.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -431.560091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.560091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.516460 (E_RNA) where: Base-Base interactions energy: -319.594 where: short stacking energy: -113.723 Base-Backbone interact. energy: 1.054 local terms energy: -120.976605 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 7.956 (S_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: 41 Temperature: 0.900000 Total energy: -607.331756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.331756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.646162 (E_RNA) where: Base-Base interactions energy: -444.986 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.322 local terms energy: -162.337902 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -604.547373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.547373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.959873 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.209 local terms energy: -163.659327 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -598.320600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.320600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.390609 (E_RNA) where: Base-Base interactions energy: -431.685 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.001 local terms energy: -166.704793 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -602.423047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.423047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.565575 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.000 local terms energy: -171.651328 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -47.310 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: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -523.277003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.277003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.481034 (E_RNA) where: Base-Base interactions energy: -390.636 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.479 local terms energy: -135.366600 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 3.204 (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: 41 Temperature: 1.150000 Total energy: -509.174107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.174107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.038781 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -139.431 Base-Backbone interact. energy: -0.211 local terms energy: -125.714735 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -30.833 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: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -498.124239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.124239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.603550 (E_RNA) where: Base-Base interactions energy: -368.403 where: short stacking energy: -134.935 Base-Backbone interact. energy: 0.756 local terms energy: -131.956908 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -503.471792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.471792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.238127 (E_RNA) where: Base-Base interactions energy: -377.673 where: short stacking energy: -136.699 Base-Backbone interact. energy: -0.825 local terms energy: -130.739348 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -451.948230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.948230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.937833 (E_RNA) where: Base-Base interactions energy: -337.038 where: short stacking energy: -120.458 Base-Backbone interact. energy: 0.189 local terms energy: -120.088375 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -432.916972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.916972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.086933 (E_RNA) where: Base-Base interactions energy: -328.481 where: short stacking energy: -115.780 Base-Backbone interact. energy: -0.348 local terms energy: -107.257783 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -610.340932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.340932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.034756 (E_RNA) where: Base-Base interactions energy: -449.485 where: short stacking energy: -173.957 Base-Backbone interact. energy: -0.211 local terms energy: -161.338358 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -602.167208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.167208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376545 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.334 local terms energy: -157.938891 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -594.090439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.090439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.723279 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.001 local terms energy: -157.826757 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -592.277083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.552259 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.156 local terms energy: -159.605664 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -526.661779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.661779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.028764 (E_RNA) where: Base-Base interactions energy: -385.860 where: short stacking energy: -137.181 Base-Backbone interact. energy: -0.721 local terms energy: -141.447734 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -500.244063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.244063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.061984 (E_RNA) where: Base-Base interactions energy: -373.817 where: short stacking energy: -135.067 Base-Backbone interact. energy: 0.937 local terms energy: -129.181328 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -501.096166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.096166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.387270 (E_RNA) where: Base-Base interactions energy: -382.954 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.191 local terms energy: -118.243014 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -32.435 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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -498.963824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.963824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.114595 (E_RNA) where: Base-Base interactions energy: -369.777 where: short stacking energy: -136.400 Base-Backbone interact. energy: -0.227 local terms energy: -131.110372 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -467.913353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.913353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.508792 (E_RNA) where: Base-Base interactions energy: -351.916 where: short stacking energy: -128.900 Base-Backbone interact. energy: 3.640 local terms energy: -122.233473 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -33.605 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -450.450839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.450839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.387124 (E_RNA) where: Base-Base interactions energy: -349.296 where: short stacking energy: -132.341 Base-Backbone interact. energy: -0.363 local terms energy: -105.728920 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -615.219615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.219615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.347177 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.123 local terms energy: -170.983821 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.463 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -607.451782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.451782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.946989 (E_RNA) where: Base-Base interactions energy: -443.200 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.000 local terms energy: -164.746175 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.545 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -592.969305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.362201 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.486 local terms energy: -159.214069 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -586.654501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192996 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.454 local terms energy: -158.823981 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.944 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: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -504.855138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.855138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473262 (E_RNA) where: Base-Base interactions energy: -369.505 where: short stacking energy: -134.108 Base-Backbone interact. energy: -1.733 local terms energy: -138.235803 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -509.776331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.776331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.685755 (E_RNA) where: Base-Base interactions energy: -381.223 where: short stacking energy: -132.400 Base-Backbone interact. energy: 4.166 local terms energy: -133.628747 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -511.186074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.186074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.694017 (E_RNA) where: Base-Base interactions energy: -380.567 where: short stacking energy: -137.124 Base-Backbone interact. energy: 3.151 local terms energy: -134.278634 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -33.882 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: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -506.570694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.570694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.768153 (E_RNA) where: Base-Base interactions energy: -385.198 where: short stacking energy: -138.914 Base-Backbone interact. energy: 1.729 local terms energy: -130.298760 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 7.197 (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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -473.944643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.944643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.753915 (E_RNA) where: Base-Base interactions energy: -369.129 where: short stacking energy: -132.822 Base-Backbone interact. energy: 0.793 local terms energy: -110.417844 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 4.809 (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: 43 Temperature: 1.350000 Total energy: -445.367012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.367012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.388203 (E_RNA) where: Base-Base interactions energy: -331.367 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.286 local terms energy: -117.734864 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -610.575183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.575183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.794048 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.001 local terms energy: -174.086253 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -616.261701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.261701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.509948 (E_RNA) where: Base-Base interactions energy: -447.484 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.001 local terms energy: -169.025479 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.685 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: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -598.504671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.504671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.572970 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.000 local terms energy: -164.520253 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -590.274172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.274172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434385 (E_RNA) where: Base-Base interactions energy: -433.305 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.289 local terms energy: -156.839902 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.111 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: 44 Temperature: 1.100000 Total energy: -517.016840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.016840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.209817 (E_RNA) where: Base-Base interactions energy: -381.603 where: short stacking energy: -145.846 Base-Backbone interact. energy: -0.220 local terms energy: -138.387647 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -511.215814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.215814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.065583 (E_RNA) where: Base-Base interactions energy: -384.032 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.285 local terms energy: -128.747778 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -510.272082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.272082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.867376 (E_RNA) where: Base-Base interactions energy: -385.870 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.077 local terms energy: -124.920803 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -33.467 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: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -499.784859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.784859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950885 (E_RNA) where: Base-Base interactions energy: -381.775 where: short stacking energy: -140.425 Base-Backbone interact. energy: 1.839 local terms energy: -124.014955 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -465.234148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.234148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.123711 (E_RNA) where: Base-Base interactions energy: -339.685 where: short stacking energy: -122.518 Base-Backbone interact. energy: 5.468 local terms energy: -135.906816 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -413.018676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.018676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.052761 (E_RNA) where: Base-Base interactions energy: -293.069 where: short stacking energy: -106.050 Base-Backbone interact. energy: -0.216 local terms energy: -125.767381 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -608.458178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.458178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.628097 (E_RNA) where: Base-Base interactions energy: -451.577 where: short stacking energy: -175.397 Base-Backbone interact. energy: -0.000 local terms energy: -157.050523 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -600.246681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.246681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.668988 (E_RNA) where: Base-Base interactions energy: -442.319 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.002 local terms energy: -158.782538 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -596.409842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.409842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.031830 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.000 local terms energy: -163.799095 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -531.172508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.172508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237379 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.034 local terms energy: -130.935914 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -587.816941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.816941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.059226 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.000 local terms energy: -156.145552 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -487.015090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.015090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.606870 (E_RNA) where: Base-Base interactions energy: -373.586 where: short stacking energy: -135.857 Base-Backbone interact. energy: 0.406 local terms energy: -114.427369 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -506.598891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.598891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.286911 (E_RNA) where: Base-Base interactions energy: -375.380 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.391 local terms energy: -131.516446 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -34.706 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: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -477.688492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.688492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.758460 (E_RNA) where: Base-Base interactions energy: -344.638 where: short stacking energy: -127.795 Base-Backbone interact. energy: 0.079 local terms energy: -137.199288 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 4.070 (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: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -493.544453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.544453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.850128 (E_RNA) where: Base-Base interactions energy: -369.661 where: short stacking energy: -137.002 Base-Backbone interact. energy: -0.769 local terms energy: -130.420031 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -431.008258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.008258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.291512 (E_RNA) where: Base-Base interactions energy: -327.009 where: short stacking energy: -118.425 Base-Backbone interact. energy: 3.095 local terms energy: -115.377840 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -605.278792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.278792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.539203 (E_RNA) where: Base-Base interactions energy: -445.324 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.051 local terms energy: -160.164784 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -51.843 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: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -601.284745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.284745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481684 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.158 local terms energy: -163.415195 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -589.199278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.373146 (E_RNA) where: Base-Base interactions energy: -428.200 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.001 local terms energy: -161.172709 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -537.598318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.598318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.580380 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.085 local terms energy: -132.168254 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -585.871148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.871148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124805 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.000 local terms energy: -161.935573 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -506.257430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.257430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.012605 (E_RNA) where: Base-Base interactions energy: -383.551 where: short stacking energy: -141.746 Base-Backbone interact. energy: -0.224 local terms energy: -123.237667 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -33.939 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: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -514.993123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.993123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.207162 (E_RNA) where: Base-Base interactions energy: -383.823 where: short stacking energy: -147.740 Base-Backbone interact. energy: -0.720 local terms energy: -131.663654 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -471.016219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.016219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.096829 (E_RNA) where: Base-Base interactions energy: -352.582 where: short stacking energy: -123.627 Base-Backbone interact. energy: 3.323 local terms energy: -125.837730 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -493.745055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.745055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.750367 (E_RNA) where: Base-Base interactions energy: -373.601 where: short stacking energy: -130.554 Base-Backbone interact. energy: 0.511 local terms energy: -127.659910 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -440.228486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.228486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.882943 (E_RNA) where: Base-Base interactions energy: -328.503 where: short stacking energy: -109.794 Base-Backbone interact. energy: 1.809 local terms energy: -117.602595 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -607.394547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.394547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.648425 (E_RNA) where: Base-Base interactions energy: -445.442 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.000 local terms energy: -162.463273 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -597.412135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.412135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.806037 (E_RNA) where: Base-Base interactions energy: -444.878 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.001 local terms energy: -152.927205 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -49.094 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: 47 Temperature: 1.000000 Total energy: -589.455866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.455866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.746747 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.290 local terms energy: -163.431014 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -589.338116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.338116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.699527 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -159.483 Base-Backbone interact. energy: -0.000 local terms energy: -166.129167 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -533.963721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.963721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.498320 (E_RNA) where: Base-Base interactions energy: -383.471 where: short stacking energy: -144.220 Base-Backbone interact. energy: -0.170 local terms energy: -152.857264 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -525.639424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.639424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.600898 (E_RNA) where: Base-Base interactions energy: -393.530 where: short stacking energy: -138.617 Base-Backbone interact. energy: 0.264 local terms energy: -135.334741 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -39.103 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -494.389477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.389477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.904201 (E_RNA) where: Base-Base interactions energy: -372.323 where: short stacking energy: -130.864 Base-Backbone interact. energy: 0.962 local terms energy: -123.543936 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -33.579 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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -512.417984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.417984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.488396 (E_RNA) where: Base-Base interactions energy: -379.385 where: short stacking energy: -140.431 Base-Backbone interact. energy: -0.344 local terms energy: -137.759251 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -466.341301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.341301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.397851 (E_RNA) where: Base-Base interactions energy: -346.185 where: short stacking energy: -133.963 Base-Backbone interact. energy: 1.690 local terms energy: -124.902695 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. 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: -434.002192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.002192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.484241 (E_RNA) where: Base-Base interactions energy: -326.240 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.140 local terms energy: -111.105010 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -608.524231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.524231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.097869 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.000 local terms energy: -163.744839 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.256 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: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -608.936540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.936540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.297326 (E_RNA) where: Base-Base interactions energy: -446.370 where: short stacking energy: -170.824 Base-Backbone interact. energy: -0.001 local terms energy: -162.926860 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -51.602 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -605.566413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.566413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.679717 (E_RNA) where: Base-Base interactions energy: -440.488 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.001 local terms energy: -165.190784 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -603.782438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.782438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.153292 (E_RNA) where: Base-Base interactions energy: -448.856 where: short stacking energy: -173.546 Base-Backbone interact. energy: -0.000 local terms energy: -155.297177 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -51.204 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: 48 Temperature: 1.100000 Total energy: -531.579697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.579697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.096291 (E_RNA) where: Base-Base interactions energy: -390.230 where: short stacking energy: -144.081 Base-Backbone interact. energy: 0.678 local terms energy: -144.544206 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -494.852555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.852555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.164919 (E_RNA) where: Base-Base interactions energy: -367.015 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.021 local terms energy: -131.129019 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -514.935177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.935177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.679730 (E_RNA) where: Base-Base interactions energy: -389.116 where: short stacking energy: -140.086 Base-Backbone interact. energy: -0.809 local terms energy: -132.754851 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 7.745 (S_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: 48 Temperature: 1.250000 Total energy: -472.199546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.199546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.750214 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -128.845 Base-Backbone interact. energy: 0.306 local terms energy: -98.160945 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -27.278 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: 48 Temperature: 1.300000 Total energy: -466.230538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.230538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.146767 (E_RNA) where: Base-Base interactions energy: -342.407 where: short stacking energy: -130.956 Base-Backbone interact. energy: -0.810 local terms energy: -126.929421 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 3.916 (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: 48 Temperature: 1.350000 Total energy: -379.659628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.659628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.009182 (E_RNA) where: Base-Base interactions energy: -285.850 where: short stacking energy: -101.343 Base-Backbone interact. energy: 0.456 local terms energy: -99.614814 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -607.466861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.466861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.815162 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.001 local terms energy: -164.757957 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -51.626 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: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -602.970483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.970483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.383653 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -165.831083 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -51.026 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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -601.827943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.827943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.261673 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.214 local terms energy: -166.132971 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -596.590059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.590059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737695 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -158.155 Base-Backbone interact. energy: -0.001 local terms energy: -160.441142 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.727 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: 49 Temperature: 1.100000 Total energy: -538.730255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.730255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628516 (E_RNA) where: Base-Base interactions energy: -401.376 where: short stacking energy: -142.553 Base-Backbone interact. energy: 3.902 local terms energy: -142.155198 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -519.719697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.719697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.378902 (E_RNA) where: Base-Base interactions energy: -391.928 where: short stacking energy: -141.302 Base-Backbone interact. energy: -0.062 local terms energy: -133.389815 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -494.317059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.317059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.235609 (E_RNA) where: Base-Base interactions energy: -383.223 where: short stacking energy: -138.961 Base-Backbone interact. energy: 0.692 local terms energy: -117.703920 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -472.680795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.680795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.304161 (E_RNA) where: Base-Base interactions energy: -361.127 where: short stacking energy: -123.008 Base-Backbone interact. energy: 0.160 local terms energy: -114.336938 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -458.502237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.502237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.678732 (E_RNA) where: Base-Base interactions energy: -342.729 where: short stacking energy: -116.059 Base-Backbone interact. energy: 0.643 local terms energy: -118.593044 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -417.736874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.736874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.309468 (E_RNA) where: Base-Base interactions energy: -320.454 where: short stacking energy: -113.412 Base-Backbone interact. energy: 0.956 local terms energy: -102.811696 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -610.385031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.385031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.490038 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.001 local terms energy: -171.397641 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -604.260080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.260080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.321729 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.001 local terms energy: -162.163187 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -591.657711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.164629 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -163.142 Base-Backbone interact. energy: -0.004 local terms energy: -163.027951 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -588.281677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.541899 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.002 local terms energy: -159.681074 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -46.638 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: 50 Temperature: 1.100000 Total energy: -535.581762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.581762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.856203 (E_RNA) where: Base-Base interactions energy: -398.326 where: short stacking energy: -141.544 Base-Backbone interact. energy: -0.811 local terms energy: -143.718939 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -509.557175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.557175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.629353 (E_RNA) where: Base-Base interactions energy: -383.133 where: short stacking energy: -138.294 Base-Backbone interact. energy: 3.170 local terms energy: -130.666136 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -38.111 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: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -502.326912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.326912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.860805 (E_RNA) where: Base-Base interactions energy: -370.999 where: short stacking energy: -138.842 Base-Backbone interact. energy: -0.542 local terms energy: -136.320640 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -492.338622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.338622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.624434 (E_RNA) where: Base-Base interactions energy: -365.581 where: short stacking energy: -133.686 Base-Backbone interact. energy: 1.121 local terms energy: -132.164549 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -437.650405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.650405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.828095 (E_RNA) where: Base-Base interactions energy: -332.062 where: short stacking energy: -125.528 Base-Backbone interact. energy: -0.720 local terms energy: -112.046183 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -456.229120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.229120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.676652 (E_RNA) where: Base-Base interactions energy: -358.155 where: short stacking energy: -125.664 Base-Backbone interact. energy: 1.320 local terms energy: -100.841467 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 1.448 (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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -608.718967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.986586 (E_RNA) where: Base-Base interactions energy: -450.401 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.001 local terms energy: -159.114461 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -601.286463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.286463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371834 (E_RNA) where: Base-Base interactions energy: -439.927 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.001 local terms energy: -161.443354 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -51.412 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -594.892024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.892024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.997783 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.002 local terms energy: -161.413513 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -585.084678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.084678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.508640 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.001 local terms energy: -152.921226 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -542.096671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.096671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038324 (E_RNA) where: Base-Base interactions energy: -406.228 where: short stacking energy: -145.678 Base-Backbone interact. energy: -1.082 local terms energy: -138.728895 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -525.241327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.241327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.938765 (E_RNA) where: Base-Base interactions energy: -395.553 where: short stacking energy: -140.494 Base-Backbone interact. energy: 0.538 local terms energy: -132.923628 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -509.139934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.139934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.022823 (E_RNA) where: Base-Base interactions energy: -376.738 where: short stacking energy: -144.720 Base-Backbone interact. energy: 1.850 local terms energy: -138.135594 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -483.398731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.398731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.921546 (E_RNA) where: Base-Base interactions energy: -359.679 where: short stacking energy: -127.637 Base-Backbone interact. energy: -0.046 local terms energy: -126.196722 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -452.745797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.745797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.172144 (E_RNA) where: Base-Base interactions energy: -342.564 where: short stacking energy: -117.284 Base-Backbone interact. energy: 1.028 local terms energy: -114.636063 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -27.151 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -450.582182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.582182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.477736 (E_RNA) where: Base-Base interactions energy: -347.755 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.184 local terms energy: -104.538482 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -612.792305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.792305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.292084 (E_RNA) where: Base-Base interactions energy: -446.475 where: short stacking energy: -174.214 Base-Backbone interact. energy: -0.000 local terms energy: -166.816573 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -51.104 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -607.197283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.197283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.364627 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.000 local terms energy: -165.760785 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -589.082246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.082246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.660918 (E_RNA) where: Base-Base interactions energy: -426.662 where: short stacking energy: -156.710 Base-Backbone interact. energy: -0.157 local terms energy: -162.841932 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -46.355 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -593.892494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.892494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.161567 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.031 local terms energy: -161.670661 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -50.195 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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -536.062583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.062583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.945150 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.270 local terms energy: -128.579301 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -525.588636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.588636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.911412 (E_RNA) where: Base-Base interactions energy: -388.502 where: short stacking energy: -144.942 Base-Backbone interact. energy: -1.756 local terms energy: -137.652744 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -488.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.875874 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -130.116 Base-Backbone interact. energy: -0.039 local terms energy: -126.997348 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -32.761 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: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -484.343720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.343720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.502880 (E_RNA) where: Base-Base interactions energy: -348.056 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.737 local terms energy: -137.709640 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -465.127259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.127259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.438241 (E_RNA) where: Base-Base interactions energy: -359.150 where: short stacking energy: -122.905 Base-Backbone interact. energy: -0.244 local terms energy: -107.044144 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -410.736566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.736566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.616890 (E_RNA) where: Base-Base interactions energy: -302.887 where: short stacking energy: -105.515 Base-Backbone interact. energy: 0.562 local terms energy: -112.291492 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -615.468790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.468790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.912083 (E_RNA) where: Base-Base interactions energy: -451.588 where: short stacking energy: -174.960 Base-Backbone interact. energy: -0.001 local terms energy: -164.323302 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -52.754 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -608.075886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.075886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553041 (E_RNA) where: Base-Base interactions energy: -450.655 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.042 local terms energy: -160.421541 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -597.106130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.106130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.363202 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.042 local terms energy: -162.521717 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -536.636003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.636003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.829096 (E_RNA) where: Base-Base interactions energy: -401.577 where: short stacking energy: -139.506 Base-Backbone interact. energy: 2.954 local terms energy: -140.205958 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -581.984967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.984967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.072724 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.001 local terms energy: -147.370418 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -527.377906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.377906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.489410 (E_RNA) where: Base-Base interactions energy: -391.042 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.063 local terms energy: -137.384746 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -526.646010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.646010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.578753 (E_RNA) where: Base-Base interactions energy: -387.878 where: short stacking energy: -150.294 Base-Backbone interact. energy: 2.361 local terms energy: -144.061409 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -474.993127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.993127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.595649 (E_RNA) where: Base-Base interactions energy: -352.979 where: short stacking energy: -122.998 Base-Backbone interact. energy: 1.725 local terms energy: -128.342257 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -483.298337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.298337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.206088 (E_RNA) where: Base-Base interactions energy: -364.939 where: short stacking energy: -135.101 Base-Backbone interact. energy: 1.152 local terms energy: -121.422641 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -406.881151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.881151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.434872 (E_RNA) where: Base-Base interactions energy: -300.841 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.656 local terms energy: -110.937591 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 5.554 (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: 54 Temperature: 0.900000 Total energy: -605.883996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.883996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.112791 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.060 local terms energy: -169.518788 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -602.829838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961238 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.163 local terms energy: -164.951061 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -588.915932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.915932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.314695 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -159.930 Base-Backbone interact. energy: -0.699 local terms energy: -161.603641 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -530.643145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.643145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.031503 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.631 local terms energy: -138.719625 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -591.584418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.584418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.905351 (E_RNA) where: Base-Base interactions energy: -431.466 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.001 local terms energy: -160.437946 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -534.525195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.525195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.013036 (E_RNA) where: Base-Base interactions energy: -393.780 where: short stacking energy: -136.553 Base-Backbone interact. energy: 1.181 local terms energy: -142.414556 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -533.118191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.118191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806947 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.689 local terms energy: -142.011245 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -42.199 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -501.668578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.668578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.119371 (E_RNA) where: Base-Base interactions energy: -376.677 where: short stacking energy: -140.462 Base-Backbone interact. energy: 0.083 local terms energy: -125.524923 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -38.438 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -458.450427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.450427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.571928 (E_RNA) where: Base-Base interactions energy: -361.734 where: short stacking energy: -125.992 Base-Backbone interact. energy: -0.343 local terms energy: -100.495131 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 4.122 (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: 54 Temperature: 1.350000 Total energy: -419.557221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.557221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.765061 (E_RNA) where: Base-Base interactions energy: -320.753 where: short stacking energy: -114.596 Base-Backbone interact. energy: 0.738 local terms energy: -101.750103 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -605.817040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.817040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.909406 (E_RNA) where: Base-Base interactions energy: -442.451 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.002 local terms energy: -163.456319 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.700 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: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -597.098975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.098975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391165 (E_RNA) where: Base-Base interactions energy: -446.674 where: short stacking energy: -172.332 Base-Backbone interact. energy: -0.042 local terms energy: -150.674262 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -597.008800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.008800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201868 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.322 local terms energy: -164.321202 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -52.180 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -583.925439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.925439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.354653 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.241 local terms energy: -148.723313 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -532.792570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.792570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.648938 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.357 local terms energy: -136.529847 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -533.670737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.670737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.095113 (E_RNA) where: Base-Base interactions energy: -396.388 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.800 local terms energy: -138.906370 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 2.424 (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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -518.790845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.790845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.797474 (E_RNA) where: Base-Base interactions energy: -393.158 where: short stacking energy: -139.935 Base-Backbone interact. energy: 14.719 local terms energy: -141.358517 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -516.749737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.749737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.535537 (E_RNA) where: Base-Base interactions energy: -386.600 where: short stacking energy: -132.197 Base-Backbone interact. energy: -0.278 local terms energy: -133.658461 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -453.332421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.332421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.490762 (E_RNA) where: Base-Base interactions energy: -343.262 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.376 local terms energy: -114.852878 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 5.158 (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: 55 Temperature: 1.350000 Total energy: -418.032739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.032739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.570837 (E_RNA) where: Base-Base interactions energy: -320.074 where: short stacking energy: -109.082 Base-Backbone interact. energy: 1.514 local terms energy: -101.010838 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -606.257993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.496134 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.002 local terms energy: -166.914488 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -50.194 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -600.836946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.836946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.944901 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.001 local terms energy: -165.646587 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -50.056 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: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -597.636246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.636246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101471 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.240 local terms energy: -162.852453 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -589.010224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.148778 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.295 local terms energy: -157.797622 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -49.007 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: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -526.818167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.818167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.209610 (E_RNA) where: Base-Base interactions energy: -387.374 where: short stacking energy: -137.101 Base-Backbone interact. energy: 0.979 local terms energy: -142.814855 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -547.813435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.813435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.066118 (E_RNA) where: Base-Base interactions energy: -409.195 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.355 local terms energy: -138.516006 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -44.069 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: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -527.927064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.927064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.829475 (E_RNA) where: Base-Base interactions energy: -388.678 where: short stacking energy: -138.917 Base-Backbone interact. energy: -1.038 local terms energy: -140.112900 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -41.369 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -478.454281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.454281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.959641 (E_RNA) where: Base-Base interactions energy: -352.947 where: short stacking energy: -122.402 Base-Backbone interact. energy: -0.217 local terms energy: -128.795893 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -435.350450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.350450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.395176 (E_RNA) where: Base-Base interactions energy: -328.647 where: short stacking energy: -115.294 Base-Backbone interact. energy: 0.624 local terms energy: -110.372325 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -382.277698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.277698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.795198 (E_RNA) where: Base-Base interactions energy: -296.920 where: short stacking energy: -111.838 Base-Backbone interact. energy: 0.047 local terms energy: -102.922556 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 17.518 (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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -602.634195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.634195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.748865 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.239 local terms energy: -162.036169 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -608.278776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.278776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.318417 (E_RNA) where: Base-Base interactions energy: -441.898 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.003 local terms energy: -167.770569 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -600.618911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.618911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.958922 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.001 local terms energy: -162.852252 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -584.455006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.055058 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.010 local terms energy: -154.545043 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -519.738846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.738846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.700881 (E_RNA) where: Base-Base interactions energy: -376.499 where: short stacking energy: -134.396 Base-Backbone interact. energy: -0.387 local terms energy: -143.814220 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.962 (S_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: 57 Temperature: 1.150000 Total energy: -534.392082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.392082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.197323 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.229 local terms energy: -134.075795 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -39.364 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: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -548.162799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.162799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.535077 (E_RNA) where: Base-Base interactions energy: -405.289 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.193 local terms energy: -143.053602 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -472.963148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.963148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.318852 (E_RNA) where: Base-Base interactions energy: -349.023 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.205 local terms energy: -128.090246 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -453.366948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.366948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.894330 (E_RNA) where: Base-Base interactions energy: -350.162 where: short stacking energy: -125.716 Base-Backbone interact. energy: 5.547 local terms energy: -112.279516 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -406.239376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.239376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.528432 (E_RNA) where: Base-Base interactions energy: -314.002 where: short stacking energy: -114.420 Base-Backbone interact. energy: 1.427 local terms energy: -99.953302 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -607.658804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.658804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052302 (E_RNA) where: Base-Base interactions energy: -443.559 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.290 local terms energy: -164.202744 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -602.793199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.793199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.986088 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.280 local terms energy: -164.377912 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -595.345182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.345182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536125 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.002 local terms energy: -159.603780 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -582.652834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463209 (E_RNA) where: Base-Base interactions energy: -428.423 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.290 local terms energy: -154.750077 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.063 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -542.406914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.406914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.356468 (E_RNA) where: Base-Base interactions energy: -394.108 where: short stacking energy: -144.222 Base-Backbone interact. energy: -0.752 local terms energy: -148.496757 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -518.067273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.067273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.797386 (E_RNA) where: Base-Base interactions energy: -376.097 where: short stacking energy: -146.145 Base-Backbone interact. energy: 2.352 local terms energy: -146.051852 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -493.367301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.367301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.579624 (E_RNA) where: Base-Base interactions energy: -361.539 where: short stacking energy: -122.862 Base-Backbone interact. energy: -0.414 local terms energy: -135.626222 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -521.944259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.944259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.437817 (E_RNA) where: Base-Base interactions energy: -393.386 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.946 local terms energy: -130.106085 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -40.422 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -403.754348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.754348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.243052 (E_RNA) where: Base-Base interactions energy: -308.157 where: short stacking energy: -105.967 Base-Backbone interact. energy: -1.001 local terms energy: -99.085482 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 4.489 (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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -425.717477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.717477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.207968 (E_RNA) where: Base-Base interactions energy: -322.767 where: short stacking energy: -128.226 Base-Backbone interact. energy: 1.839 local terms energy: -109.279915 where: bonds (distance) C4'-P energy: -10.834 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -613.708097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.708097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.233380 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.000 local terms energy: -172.647141 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -52.157 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: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -601.558973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.558973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.766245 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.004 local terms energy: -169.226783 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -589.461290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.461290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.628341 (E_RNA) where: Base-Base interactions energy: -436.824 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.002 local terms energy: -152.802004 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.782 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -584.539318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.539318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.747767 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.001 local terms energy: -159.059798 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -537.110932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.110932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.544317 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -150.777 Base-Backbone interact. energy: -0.739 local terms energy: -130.237919 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -498.836525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.836525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.797511 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -137.725 Base-Backbone interact. energy: -0.376 local terms energy: -128.387127 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -527.817976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.817976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.877441 (E_RNA) where: Base-Base interactions energy: -397.681 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.745 local terms energy: -129.451531 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -40.097 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -523.594217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.594217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.897523 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.229 local terms energy: -119.584824 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -42.684 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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -409.286440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.286440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.993662 (E_RNA) where: Base-Base interactions energy: -311.786 where: short stacking energy: -110.832 Base-Backbone interact. energy: 0.253 local terms energy: -101.460813 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -427.528485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.528485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.003842 (E_RNA) where: Base-Base interactions energy: -328.564 where: short stacking energy: -121.565 Base-Backbone interact. energy: 1.389 local terms energy: -107.803411 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.975 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -612.299566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.299566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.568218 (E_RNA) where: Base-Base interactions energy: -447.072 where: short stacking energy: -169.376 Base-Backbone interact. energy: -0.002 local terms energy: -165.494397 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -594.361869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.361869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665012 (E_RNA) where: Base-Base interactions energy: -442.019 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.123 local terms energy: -152.523307 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -593.712737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.712737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.751621 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.001 local terms energy: -158.595707 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -589.202013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.202013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233614 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.001 local terms energy: -157.137461 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.996 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -534.148090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.148090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.721069 (E_RNA) where: Base-Base interactions energy: -403.823 where: short stacking energy: -141.108 Base-Backbone interact. energy: 1.851 local terms energy: -132.749147 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -522.793201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.793201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.715014 (E_RNA) where: Base-Base interactions energy: -400.266 where: short stacking energy: -139.964 Base-Backbone interact. energy: 0.463 local terms energy: -123.911179 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -527.056946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.056946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.236362 (E_RNA) where: Base-Base interactions energy: -392.758 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.446 local terms energy: -137.032757 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 3.179 (S_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: 60 Temperature: 1.250000 Total energy: -524.240153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.240153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.886828 (E_RNA) where: Base-Base interactions energy: -397.998 where: short stacking energy: -143.307 Base-Backbone interact. energy: -1.573 local terms energy: -125.316255 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -40.162 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -429.437314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.437314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.459208 (E_RNA) where: Base-Base interactions energy: -330.279 where: short stacking energy: -113.325 Base-Backbone interact. energy: 3.941 local terms energy: -107.781695 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -413.594715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.594715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.813657 (E_RNA) where: Base-Base interactions energy: -320.080 where: short stacking energy: -111.549 Base-Backbone interact. energy: -0.180 local terms energy: -96.553662 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -610.601757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.601757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.038111 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.241 local terms energy: -173.224447 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -608.633880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.633880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.764858 (E_RNA) where: Base-Base interactions energy: -446.337 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.123 local terms energy: -164.276410 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -600.497042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.497042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721615 (E_RNA) where: Base-Base interactions energy: -429.016 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.000 local terms energy: -171.704913 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -593.513669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.513669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.685127 (E_RNA) where: Base-Base interactions energy: -432.554 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.002 local terms energy: -161.128767 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -539.673662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.673662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.305810 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -141.210 Base-Backbone interact. energy: 1.155 local terms energy: -150.693059 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -538.825481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.825481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.216233 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -148.484 Base-Backbone interact. energy: -1.732 local terms energy: -128.705347 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -497.889823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.889823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.905988 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -126.787 Base-Backbone interact. energy: 0.099 local terms energy: -129.553449 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -35.649 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: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -524.488893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.488893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.198796 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -135.675 Base-Backbone interact. energy: -1.117 local terms energy: -145.039349 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -41.663 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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -436.923805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.923805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.507967 (E_RNA) where: Base-Base interactions energy: -335.833 where: short stacking energy: -122.779 Base-Backbone interact. energy: 0.424 local terms energy: -103.099782 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -403.759067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.759067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.505578 (E_RNA) where: Base-Base interactions energy: -306.401 where: short stacking energy: -111.878 Base-Backbone interact. energy: 0.936 local terms energy: -109.172151 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 10.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -611.763030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.992181 (E_RNA) where: Base-Base interactions energy: -448.358 where: short stacking energy: -175.008 Base-Backbone interact. energy: -0.041 local terms energy: -163.592990 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -607.686963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.686963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.727544 (E_RNA) where: Base-Base interactions energy: -452.509 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.000 local terms energy: -155.310142 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -590.811893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.811893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.973846 (E_RNA) where: Base-Base interactions energy: -438.249 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.002 local terms energy: -152.722629 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -48.845 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: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -586.899671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.899671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.466402 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.001 local terms energy: -150.229198 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -559.290697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.365139 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.333 local terms energy: -145.687902 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -532.369321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.369321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.755495 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -146.142 Base-Backbone interact. energy: 1.802 local terms energy: -143.295268 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 1.386 (S_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: 62 Temperature: 1.200000 Total energy: -520.420812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.420812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.216856 (E_RNA) where: Base-Base interactions energy: -391.529 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.548 local terms energy: -129.139535 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -474.644482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.644482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.589930 (E_RNA) where: Base-Base interactions energy: -355.724 where: short stacking energy: -129.274 Base-Backbone interact. energy: 1.964 local terms energy: -121.829950 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -426.123222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.123222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.554886 (E_RNA) where: Base-Base interactions energy: -323.301 where: short stacking energy: -110.902 Base-Backbone interact. energy: -0.013 local terms energy: -106.319742 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -386.596706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.596706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.234021 (E_RNA) where: Base-Base interactions energy: -283.540 where: short stacking energy: -102.567 Base-Backbone interact. energy: 0.903 local terms energy: -110.597076 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -614.310797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.310797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.684501 (E_RNA) where: Base-Base interactions energy: -450.207 where: short stacking energy: -175.220 Base-Backbone interact. energy: -0.002 local terms energy: -164.475445 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -601.402007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.402007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.561630 (E_RNA) where: Base-Base interactions energy: -442.643 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.001 local terms energy: -158.917906 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -597.892557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.892557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.017590 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.004 local terms energy: -154.824640 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.273 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: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -566.466302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.466302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.536843 (E_RNA) where: Base-Base interactions energy: -420.550 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.661 local terms energy: -145.326461 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -44.175 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -571.636383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.636383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.806866 (E_RNA) where: Base-Base interactions energy: -420.457 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.279 local terms energy: -151.070342 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -47.453 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -535.612986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.612986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.226381 (E_RNA) where: Base-Base interactions energy: -404.671 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.989 local terms energy: -130.566447 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -38.287 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: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -523.636354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.636354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.364793 (E_RNA) where: Base-Base interactions energy: -393.143 where: short stacking energy: -138.095 Base-Backbone interact. energy: 1.588 local terms energy: -132.810536 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -494.947822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.947822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.333085 (E_RNA) where: Base-Base interactions energy: -369.883 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.870 local terms energy: -127.579712 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -439.302947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.302947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.403026 (E_RNA) where: Base-Base interactions energy: -332.108 where: short stacking energy: -111.491 Base-Backbone interact. energy: -0.003 local terms energy: -112.617573 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -397.921619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.921619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.684509 (E_RNA) where: Base-Base interactions energy: -289.214 where: short stacking energy: -103.658 Base-Backbone interact. energy: -0.288 local terms energy: -115.182974 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -600.952451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.952451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.085643 (E_RNA) where: Base-Base interactions energy: -442.290 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.574 local terms energy: -158.220954 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.363 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -609.246153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.246153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.541505 (E_RNA) where: Base-Base interactions energy: -442.410 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.002 local terms energy: -167.129677 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -51.292 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: 64 Temperature: 1.000000 Total energy: -596.453932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.453932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.323999 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.000 local terms energy: -161.082671 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -554.275193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.275193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.127027 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.740 local terms energy: -150.294127 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -44.222 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: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -578.138472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.138472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.493955 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.003 local terms energy: -142.166810 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -47.142 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -525.962749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.962749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.247925 (E_RNA) where: Base-Base interactions energy: -388.502 where: short stacking energy: -141.062 Base-Backbone interact. energy: -1.003 local terms energy: -137.742986 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -521.043799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.043799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.907029 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.861 local terms energy: -141.232373 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -490.077969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.077969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.959767 (E_RNA) where: Base-Base interactions energy: -382.220 where: short stacking energy: -130.807 Base-Backbone interact. energy: -0.365 local terms energy: -108.374736 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -35.454 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: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -424.649459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.649459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.914656 (E_RNA) where: Base-Base interactions energy: -311.739 where: short stacking energy: -109.984 Base-Backbone interact. energy: -0.052 local terms energy: -120.123706 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -418.534574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.534574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.265689 (E_RNA) where: Base-Base interactions energy: -313.646 where: short stacking energy: -107.299 Base-Backbone interact. energy: 0.199 local terms energy: -109.818878 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -607.770591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.770591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.129583 (E_RNA) where: Base-Base interactions energy: -443.050 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.280 local terms energy: -165.308738 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -606.265048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.265048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.324004 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -161.003 Base-Backbone interact. energy: -0.158 local terms energy: -164.890878 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -598.965829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170199 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.123 local terms energy: -158.136660 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -49.671 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: 65 Temperature: 1.050000 Total energy: -577.621664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.348043 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.000 local terms energy: -151.925885 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.426 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -551.594131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.594131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.115376 (E_RNA) where: Base-Base interactions energy: -399.607 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.214 local terms energy: -152.294978 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -540.160611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.160611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.694918 (E_RNA) where: Base-Base interactions energy: -393.986 where: short stacking energy: -147.107 Base-Backbone interact. energy: 0.185 local terms energy: -146.893290 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -41.311 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: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -511.572297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.572297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.874308 (E_RNA) where: Base-Base interactions energy: -385.525 where: short stacking energy: -137.820 Base-Backbone interact. energy: 0.053 local terms energy: -126.401909 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -497.000350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.000350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.445333 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -133.308 Base-Backbone interact. energy: 0.373 local terms energy: -124.138070 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -40.907 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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -400.381846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.381846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.033029 (E_RNA) where: Base-Base interactions energy: -303.926 where: short stacking energy: -111.273 Base-Backbone interact. energy: 0.018 local terms energy: -107.124849 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -25.565 Dist. restrs. and SS energy: 10.651 (S_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: 65 Temperature: 1.350000 Total energy: -422.815977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.815977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.708655 (E_RNA) where: Base-Base interactions energy: -327.674 where: short stacking energy: -118.673 Base-Backbone interact. energy: 3.475 local terms energy: -107.787413 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -609.658129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.658129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.889869 (E_RNA) where: Base-Base interactions energy: -438.844 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.041 local terms energy: -172.157102 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -605.413815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.596049 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.289 local terms energy: -162.835477 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -591.404594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.404594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553812 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.156 local terms energy: -156.173692 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.922 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: 66 Temperature: 1.050000 Total energy: -586.076676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.076676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.710090 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.156 local terms energy: -144.373414 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -550.199378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.199378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.526227 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -147.388 Base-Backbone interact. energy: 0.862 local terms energy: -136.465219 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -40.719 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: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -544.906772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.906772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.246433 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -144.257 Base-Backbone interact. energy: -0.507 local terms energy: -141.078696 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -42.725 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -510.123996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.123996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.709001 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -141.568 Base-Backbone interact. energy: -0.646 local terms energy: -129.886892 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 2.585 (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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -494.276380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.276380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.100806 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -135.080 Base-Backbone interact. energy: 1.428 local terms energy: -124.055030 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -34.155 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -418.443705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.443705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.026297 (E_RNA) where: Base-Base interactions energy: -317.004 where: short stacking energy: -112.940 Base-Backbone interact. energy: 0.378 local terms energy: -110.400188 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -424.624906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.624906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.034213 (E_RNA) where: Base-Base interactions energy: -327.235 where: short stacking energy: -113.462 Base-Backbone interact. energy: 1.837 local terms energy: -101.636171 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -606.745072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.745072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.072210 (E_RNA) where: Base-Base interactions energy: -440.889 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.002 local terms energy: -168.607825 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -597.358154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.358154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.453353 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.001 local terms energy: -164.413821 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -594.585557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.585557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.836025 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.453 local terms energy: -157.026690 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -582.109646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.392584 (E_RNA) where: Base-Base interactions energy: -435.065 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.019 local terms energy: -147.351871 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -551.936105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.936105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.849714 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.865 local terms energy: -145.419732 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -543.134823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.134823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.120739 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.716 local terms energy: -141.493113 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -518.798394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.798394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.703209 (E_RNA) where: Base-Base interactions energy: -378.681 where: short stacking energy: -133.661 Base-Backbone interact. energy: 3.402 local terms energy: -144.424216 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -499.890249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.890249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.804643 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -138.554 Base-Backbone interact. energy: -0.068 local terms energy: -120.586661 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -415.035978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.035978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.875632 (E_RNA) where: Base-Base interactions energy: -312.126 where: short stacking energy: -104.648 Base-Backbone interact. energy: 1.319 local terms energy: -111.068322 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -422.766885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.766885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.549543 (E_RNA) where: Base-Base interactions energy: -318.315 where: short stacking energy: -110.563 Base-Backbone interact. energy: -0.068 local terms energy: -110.166338 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 5.783 (S_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: 68 Temperature: 0.900000 Total energy: -616.390381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.390381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.476569 (E_RNA) where: Base-Base interactions energy: -450.661 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.000 local terms energy: -165.940397 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -606.722543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.722543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.966078 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.212 local terms energy: -166.052751 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -595.449594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.449594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.788477 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.007 local terms energy: -164.193637 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -47.893 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: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -586.731951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.731951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.000592 (E_RNA) where: Base-Base interactions energy: -430.031 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.008 local terms energy: -157.042760 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.269 (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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -560.674748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.674748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.252806 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.256 local terms energy: -150.647582 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -46.954 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: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -535.438305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.438305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.158874 (E_RNA) where: Base-Base interactions energy: -398.655 where: short stacking energy: -139.923 Base-Backbone interact. energy: 0.253 local terms energy: -137.756593 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -517.869181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.869181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.362515 (E_RNA) where: Base-Base interactions energy: -395.612 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.371 local terms energy: -124.378730 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -512.917676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.917676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000688 (E_RNA) where: Base-Base interactions energy: -372.022 where: short stacking energy: -136.591 Base-Backbone interact. energy: -0.314 local terms energy: -143.664644 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -414.969889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.969889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.091016 (E_RNA) where: Base-Base interactions energy: -317.052 where: short stacking energy: -110.467 Base-Backbone interact. energy: 1.733 local terms energy: -103.772200 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 4.121 (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: 68 Temperature: 1.350000 Total energy: -422.694621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.694621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.371739 (E_RNA) where: Base-Base interactions energy: -313.143 where: short stacking energy: -109.618 Base-Backbone interact. energy: -0.480 local terms energy: -116.748295 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 7.677 (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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -613.684038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.684038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.896626 (E_RNA) where: Base-Base interactions energy: -446.185 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.211 local terms energy: -167.500715 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -52.709 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: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -619.014209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.014209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.296728 (E_RNA) where: Base-Base interactions energy: -447.038 where: short stacking energy: -174.659 Base-Backbone interact. energy: -0.124 local terms energy: -172.134485 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -590.503605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.503605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832298 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.002 local terms energy: -151.018776 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -592.439465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.521138 (E_RNA) where: Base-Base interactions energy: -441.649 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.041 local terms energy: -151.653454 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -557.386118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.386118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.980482 (E_RNA) where: Base-Base interactions energy: -411.156 where: short stacking energy: -154.991 Base-Backbone interact. energy: 0.037 local terms energy: -147.118012 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -539.689662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.689662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.048055 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -146.871 Base-Backbone interact. energy: 1.565 local terms energy: -141.548292 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -39.381 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: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -524.334935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.334935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.515423 (E_RNA) where: Base-Base interactions energy: -396.643 where: short stacking energy: -141.667 Base-Backbone interact. energy: -0.553 local terms energy: -128.319099 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -496.634312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.634312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.704289 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -139.205 Base-Backbone interact. energy: -1.147 local terms energy: -129.431757 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 4.070 (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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -428.461485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.461485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.457846 (E_RNA) where: Base-Base interactions energy: -322.237 where: short stacking energy: -113.880 Base-Backbone interact. energy: 0.092 local terms energy: -107.417752 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -381.481777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.481777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.377002 (E_RNA) where: Base-Base interactions energy: -283.116 where: short stacking energy: -108.563 Base-Backbone interact. energy: 0.455 local terms energy: -109.716133 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 10.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -611.854262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.854262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.023928 (E_RNA) where: Base-Base interactions energy: -441.945 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.001 local terms energy: -170.077783 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -606.646841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.867792 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.654 local terms energy: -163.666546 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -593.310083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.310083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345917 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.004 local terms energy: -162.910134 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -586.657198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.029103 (E_RNA) where: Base-Base interactions energy: -425.982 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.332 local terms energy: -160.714744 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -546.837590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.837590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.184817 (E_RNA) where: Base-Base interactions energy: -409.396 where: short stacking energy: -149.436 Base-Backbone interact. energy: 0.499 local terms energy: -138.287528 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -553.648035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.093365 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.506 local terms energy: -148.418356 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -512.428844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.428844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.114502 (E_RNA) where: Base-Base interactions energy: -385.185 where: short stacking energy: -128.854 Base-Backbone interact. energy: -0.370 local terms energy: -127.558767 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -37.178 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: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -488.654637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.654637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.318400 (E_RNA) where: Base-Base interactions energy: -365.883 where: short stacking energy: -129.448 Base-Backbone interact. energy: 1.779 local terms energy: -127.213941 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -469.224751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.224751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.013863 (E_RNA) where: Base-Base interactions energy: -348.143 where: short stacking energy: -129.397 Base-Backbone interact. energy: -0.073 local terms energy: -122.798211 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -404.148250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.148250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.863361 (E_RNA) where: Base-Base interactions energy: -299.042 where: short stacking energy: -100.679 Base-Backbone interact. energy: -0.595 local terms energy: -109.225899 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -620.168315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.168315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.370215 (E_RNA) where: Base-Base interactions energy: -448.352 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.001 local terms energy: -172.018006 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -52.341 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: 71 Temperature: 0.950000 Total energy: -593.818700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.818700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.074275 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.238 local terms energy: -158.720059 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -598.809110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.092150 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -165.859 Base-Backbone interact. energy: -0.002 local terms energy: -164.531565 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -589.557710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.557710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164727 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.000 local terms energy: -164.178451 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -545.926565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.926565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.532648 (E_RNA) where: Base-Base interactions energy: -406.706 where: short stacking energy: -143.342 Base-Backbone interact. energy: 1.241 local terms energy: -142.067181 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -552.168235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.168235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.391202 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.146 local terms energy: -145.117720 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -43.677 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: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -506.151315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.151315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.417979 (E_RNA) where: Base-Base interactions energy: -385.372 where: short stacking energy: -133.846 Base-Backbone interact. energy: 3.358 local terms energy: -127.404044 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -517.645520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.645520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.802707 (E_RNA) where: Base-Base interactions energy: -399.885 where: short stacking energy: -135.447 Base-Backbone interact. energy: 4.673 local terms energy: -122.590666 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -36.846 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: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -445.873482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.873482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.700182 (E_RNA) where: Base-Base interactions energy: -347.264 where: short stacking energy: -123.798 Base-Backbone interact. energy: 0.414 local terms energy: -101.109437 where: bonds (distance) C4'-P energy: -7.822 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -414.881263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.881263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.688190 (E_RNA) where: Base-Base interactions energy: -310.072 where: short stacking energy: -111.157 Base-Backbone interact. energy: 1.324 local terms energy: -111.939471 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -610.486788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.486788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.941645 (E_RNA) where: Base-Base interactions energy: -444.313 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.000 local terms energy: -166.627913 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -588.423457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.423457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.648228 (E_RNA) where: Base-Base interactions energy: -440.795 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.003 local terms energy: -147.851165 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -49.820 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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -594.374319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562869 (E_RNA) where: Base-Base interactions energy: -435.978 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.000 local terms energy: -158.584385 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.981 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: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -595.728591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.728591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845333 (E_RNA) where: Base-Base interactions energy: -432.440 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.315 local terms energy: -163.089582 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -559.964289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.964289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.091885 (E_RNA) where: Base-Base interactions energy: -424.504 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.199 local terms energy: -138.733557 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -524.360659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.360659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.874237 (E_RNA) where: Base-Base interactions energy: -383.790 where: short stacking energy: -140.837 Base-Backbone interact. energy: -0.715 local terms energy: -141.369976 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -518.796616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.796616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.684713 (E_RNA) where: Base-Base interactions energy: -381.740 where: short stacking energy: -137.951 Base-Backbone interact. energy: 9.492 local terms energy: -147.436730 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -483.641779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.641779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.330107 (E_RNA) where: Base-Base interactions energy: -373.541 where: short stacking energy: -137.447 Base-Backbone interact. energy: -1.136 local terms energy: -109.653128 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -32.191 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -473.954354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.954354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.764413 (E_RNA) where: Base-Base interactions energy: -365.325 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.161 local terms energy: -111.278862 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 2.810 (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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -427.052713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.052713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.587235 (E_RNA) where: Base-Base interactions energy: -328.167 where: short stacking energy: -123.200 Base-Backbone interact. energy: 1.166 local terms energy: -104.586165 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -618.419736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.419736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.757092 (E_RNA) where: Base-Base interactions energy: -442.763 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.041 local terms energy: -175.952740 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -602.753603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.905164 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.000 local terms energy: -162.606326 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.426 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -588.444148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.444148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.691531 (E_RNA) where: Base-Base interactions energy: -430.022 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.042 local terms energy: -158.627736 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.644 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -606.699455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.699455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.882230 (E_RNA) where: Base-Base interactions energy: -442.788 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.001 local terms energy: -164.093385 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -576.169266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.169266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.370807 (E_RNA) where: Base-Base interactions energy: -418.184 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.016 local terms energy: -158.170293 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -537.624238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.624238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.017838 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -148.202 Base-Backbone interact. energy: 3.790 local terms energy: -133.962803 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -40.979 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: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -521.938601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.938601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.888761 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.106 local terms energy: -134.331918 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -463.400103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.400103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.644772 (E_RNA) where: Base-Base interactions energy: -355.351 where: short stacking energy: -127.219 Base-Backbone interact. energy: 1.916 local terms energy: -111.209941 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -478.301861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.301861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.258886 (E_RNA) where: Base-Base interactions energy: -356.400 where: short stacking energy: -127.529 Base-Backbone interact. energy: 2.500 local terms energy: -126.358918 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -425.521439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.521439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.078536 (E_RNA) where: Base-Base interactions energy: -314.574 where: short stacking energy: -118.225 Base-Backbone interact. energy: 1.104 local terms energy: -117.608787 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -610.149902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.149902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.509129 (E_RNA) where: Base-Base interactions energy: -445.673 where: short stacking energy: -169.289 Base-Backbone interact. energy: 0.775 local terms energy: -165.611676 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -602.228326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.581487 (E_RNA) where: Base-Base interactions energy: -438.682 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.042 local terms energy: -163.857628 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.380 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: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -591.227323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.227323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.657753 (E_RNA) where: Base-Base interactions energy: -433.035 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.000 local terms energy: -158.783742 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -589.652463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.652463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787965 (E_RNA) where: Base-Base interactions energy: -434.696 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.003 local terms energy: -155.089354 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -49.170 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: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -570.018445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.018445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.302720 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.004 local terms energy: -157.496236 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -529.299025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.299025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.561063 (E_RNA) where: Base-Base interactions energy: -394.087 where: short stacking energy: -137.202 Base-Backbone interact. energy: 2.012 local terms energy: -137.486693 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -38.251 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: 74 Temperature: 1.200000 Total energy: -481.325368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.325368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.868056 (E_RNA) where: Base-Base interactions energy: -349.716 where: short stacking energy: -128.011 Base-Backbone interact. energy: -1.064 local terms energy: -132.087397 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -500.134543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.134543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.520515 (E_RNA) where: Base-Base interactions energy: -382.407 where: short stacking energy: -129.622 Base-Backbone interact. energy: 0.535 local terms energy: -118.648013 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -37.547 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: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -467.666223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.666223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.508125 (E_RNA) where: Base-Base interactions energy: -348.702 where: short stacking energy: -118.653 Base-Backbone interact. energy: -0.431 local terms energy: -120.374274 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -403.729796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.729796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.216876 (E_RNA) where: Base-Base interactions energy: -299.929 where: short stacking energy: -108.734 Base-Backbone interact. energy: 0.450 local terms energy: -111.738292 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 7.487 (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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -605.116824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.116824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.475015 (E_RNA) where: Base-Base interactions energy: -445.174 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.004 local terms energy: -160.297575 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -606.687692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.687692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970799 (E_RNA) where: Base-Base interactions energy: -442.587 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.001 local terms energy: -164.382569 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -591.207584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.207584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.758289 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.001 local terms energy: -163.231008 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -593.592403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.592403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.793749 (E_RNA) where: Base-Base interactions energy: -438.228 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.123 local terms energy: -155.442929 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.481 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -561.666998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990593 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.075 local terms energy: -138.990412 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -543.947627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.947627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.560360 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -140.085 Base-Backbone interact. energy: -1.012 local terms energy: -141.897546 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -39.279 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: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -485.551338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.551338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.557493 (E_RNA) where: Base-Base interactions energy: -357.256 where: short stacking energy: -125.612 Base-Backbone interact. energy: 0.205 local terms energy: -130.506976 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -521.690368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.690368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.562082 (E_RNA) where: Base-Base interactions energy: -399.556 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.223 local terms energy: -122.783300 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -466.751388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.751388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.442736 (E_RNA) where: Base-Base interactions energy: -348.986 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.314 local terms energy: -122.142317 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -388.978570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.978570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.682270 (E_RNA) where: Base-Base interactions energy: -280.094 where: short stacking energy: -107.756 Base-Backbone interact. energy: 1.494 local terms energy: -122.082589 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 11.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -609.339630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.339630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.563223 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.156 local terms energy: -162.904388 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.508 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: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -598.826208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.826208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941279 (E_RNA) where: Base-Base interactions energy: -431.278 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.009 local terms energy: -167.654252 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -585.222910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.222910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.599223 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.006 local terms energy: -161.078128 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -48.186 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -581.028679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.028679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.506692 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -161.383 Base-Backbone interact. energy: -0.002 local terms energy: -150.966009 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -50.255 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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -533.146653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.146653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.650825 (E_RNA) where: Base-Base interactions energy: -387.136 where: short stacking energy: -144.716 Base-Backbone interact. energy: 0.355 local terms energy: -147.869560 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 1.504 (S_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: 76 Temperature: 1.150000 Total energy: -559.238128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.238128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.826655 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -151.929 Base-Backbone interact. energy: -0.098 local terms energy: -148.219283 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -527.852690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.852690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.381083 (E_RNA) where: Base-Base interactions energy: -385.276 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.526 local terms energy: -143.579158 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -462.185792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.185792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.149292 (E_RNA) where: Base-Base interactions energy: -341.996 where: short stacking energy: -133.523 Base-Backbone interact. energy: -0.403 local terms energy: -121.451102 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -429.428501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.428501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.903264 (E_RNA) where: Base-Base interactions energy: -318.643 where: short stacking energy: -112.160 Base-Backbone interact. energy: 1.102 local terms energy: -118.361753 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 6.475 (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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -472.669780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.555446 (E_RNA) where: Base-Base interactions energy: -356.271 where: short stacking energy: -127.458 Base-Backbone interact. energy: -0.200 local terms energy: -117.084827 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -32.793 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -603.669771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.303645 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.239 local terms energy: -168.661608 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -591.113188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.113188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.666207 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -161.099 Base-Backbone interact. energy: 0.200 local terms energy: -163.764134 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -598.394741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.394741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.730058 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.001 local terms energy: -164.068229 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -51.550 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -545.296159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.149339 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -144.222 Base-Backbone interact. energy: 1.256 local terms energy: -146.562585 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -42.252 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: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -580.712797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.712797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.877478 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.161 local terms energy: -145.307479 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -547.088363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.088363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.377300 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.031 local terms energy: -138.394674 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -42.758 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -515.816138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.816138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.613147 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -144.388 Base-Backbone interact. energy: -0.683 local terms energy: -129.613282 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -476.625509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.625509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.912732 (E_RNA) where: Base-Base interactions energy: -348.738 where: short stacking energy: -131.178 Base-Backbone interact. energy: 0.021 local terms energy: -130.195678 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -411.261376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.261376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.393749 (E_RNA) where: Base-Base interactions energy: -303.067 where: short stacking energy: -102.453 Base-Backbone interact. energy: -0.999 local terms energy: -111.327784 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -500.448296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.448296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.067160 (E_RNA) where: Base-Base interactions energy: -372.739 where: short stacking energy: -132.100 Base-Backbone interact. energy: -0.439 local terms energy: -129.889926 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -606.989184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.989184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.456492 (E_RNA) where: Base-Base interactions energy: -446.760 where: short stacking energy: -172.437 Base-Backbone interact. energy: -0.206 local terms energy: -160.647986 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -595.357700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.738099 (E_RNA) where: Base-Base interactions energy: -434.900 where: short stacking energy: -171.928 Base-Backbone interact. energy: -0.317 local terms energy: -160.521093 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -598.252891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.252891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.346516 (E_RNA) where: Base-Base interactions energy: -429.850 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.006 local terms energy: -168.490083 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -51.078 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: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -548.618889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.618889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373674 (E_RNA) where: Base-Base interactions energy: -400.832 where: short stacking energy: -142.639 Base-Backbone interact. energy: -1.404 local terms energy: -147.137696 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -572.348455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.348455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.631412 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.022 local terms energy: -151.225204 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -559.419568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.419568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.685682 (E_RNA) where: Base-Base interactions energy: -416.401 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.061 local terms energy: -143.223845 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -504.036510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.036510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.175478 (E_RNA) where: Base-Base interactions energy: -370.757 where: short stacking energy: -138.979 Base-Backbone interact. energy: -0.058 local terms energy: -136.360754 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 3.139 (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: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -501.109351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.109351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.581346 (E_RNA) where: Base-Base interactions energy: -379.183 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.416 local terms energy: -126.982187 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -511.700232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.700232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.136931 (E_RNA) where: Base-Base interactions energy: -381.648 where: short stacking energy: -141.611 Base-Backbone interact. energy: 0.392 local terms energy: -131.881132 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 1.437 (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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -427.428600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.428600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.252102 (E_RNA) where: Base-Base interactions energy: -330.236 where: short stacking energy: -111.358 Base-Backbone interact. energy: 4.285 local terms energy: -105.300336 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -617.101153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.101153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.193019 (E_RNA) where: Base-Base interactions energy: -442.458 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.001 local terms energy: -175.356204 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -598.029379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.029379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.633504 (E_RNA) where: Base-Base interactions energy: -428.972 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.042 local terms energy: -169.619358 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.995 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: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -597.589071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.589071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.879571 (E_RNA) where: Base-Base interactions energy: -438.864 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.240 local terms energy: -158.775303 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -583.854296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.053726 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.001 local terms energy: -152.841892 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -550.634422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.634422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.266801 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -145.662 Base-Backbone interact. energy: 0.653 local terms energy: -140.033472 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -554.179250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.179250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.576173 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.005 local terms energy: -133.481955 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -496.087417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.087417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.242375 (E_RNA) where: Base-Base interactions energy: -362.929 where: short stacking energy: -129.918 Base-Backbone interact. energy: -1.061 local terms energy: -134.251986 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -511.157084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.157084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.365440 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -136.641 Base-Backbone interact. energy: 6.392 local terms energy: -128.466698 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -38.228 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -495.512714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.512714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.363658 (E_RNA) where: Base-Base interactions energy: -371.959 where: short stacking energy: -143.962 Base-Backbone interact. energy: 0.884 local terms energy: -127.288372 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -453.294220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.294220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.160073 (E_RNA) where: Base-Base interactions energy: -342.460 where: short stacking energy: -121.216 Base-Backbone interact. energy: 5.646 local terms energy: -121.345726 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 4.866 (S_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: 80 Temperature: 0.900000 Total energy: -608.584354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.584354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.733006 (E_RNA) where: Base-Base interactions energy: -447.131 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.269 local terms energy: -161.332621 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -605.289073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.628035 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.041 local terms energy: -162.978944 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.963 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: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -593.232971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.096346 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.374 local terms energy: -155.310074 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -48.784 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: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -585.901822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.901822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.205775 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.004 local terms energy: -159.197992 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -549.513301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.513301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.666253 (E_RNA) where: Base-Base interactions energy: -401.261 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.075 local terms energy: -148.330503 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -530.545701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.545701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.311683 (E_RNA) where: Base-Base interactions energy: -398.637 where: short stacking energy: -141.621 Base-Backbone interact. energy: 1.674 local terms energy: -134.348902 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -518.131259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.131259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.470823 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -138.506 Base-Backbone interact. energy: 0.281 local terms energy: -141.832239 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -485.550149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.550149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.132263 (E_RNA) where: Base-Base interactions energy: -363.817 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.416 local terms energy: -126.627002 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -497.180203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.180203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.320646 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -127.381 Base-Backbone interact. energy: -0.050 local terms energy: -126.384303 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -441.318656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.318656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.606905 (E_RNA) where: Base-Base interactions energy: -332.437 where: short stacking energy: -117.107 Base-Backbone interact. energy: 7.094 local terms energy: -118.263718 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -611.744000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.744000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.955107 (E_RNA) where: Base-Base interactions energy: -447.163 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.004 local terms energy: -164.788768 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -603.370034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.370034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.681572 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.577 local terms energy: -159.794060 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -49.179 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -596.274340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.274340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313174 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.000 local terms energy: -159.095316 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -584.206009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.206009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.320850 (E_RNA) where: Base-Base interactions energy: -429.230 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.014 local terms energy: -155.076475 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -50.934 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -554.800601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.800601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045996 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.115 local terms energy: -143.006606 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -47.962 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: 81 Temperature: 1.150000 Total energy: -527.521771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.521771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.171211 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -132.206 Base-Backbone interact. energy: -1.222 local terms energy: -144.329578 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -532.102969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.102969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.064683 (E_RNA) where: Base-Base interactions energy: -392.785 where: short stacking energy: -143.572 Base-Backbone interact. energy: -0.523 local terms energy: -139.756811 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -503.686044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.686044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.791018 (E_RNA) where: Base-Base interactions energy: -364.825 where: short stacking energy: -117.968 Base-Backbone interact. energy: -0.287 local terms energy: -139.678309 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -485.674284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.674284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.514828 (E_RNA) where: Base-Base interactions energy: -368.609 where: short stacking energy: -135.283 Base-Backbone interact. energy: 5.375 local terms energy: -123.280692 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -410.237315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.237315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.403228 (E_RNA) where: Base-Base interactions energy: -312.255 where: short stacking energy: -109.855 Base-Backbone interact. energy: 4.642 local terms energy: -104.789610 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -606.987039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.987039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.197816 (E_RNA) where: Base-Base interactions energy: -442.563 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.005 local terms energy: -164.629693 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -602.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971529 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.188 local terms energy: -168.147559 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -583.460255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.710270 (E_RNA) where: Base-Base interactions energy: -431.142 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.002 local terms energy: -152.565816 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -603.709911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.709911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.805393 (E_RNA) where: Base-Base interactions energy: -440.667 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.009 local terms energy: -163.130028 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -555.683676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.113437 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.283 local terms energy: -143.189633 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -42.678 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: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -548.596508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.596508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.822734 (E_RNA) where: Base-Base interactions energy: -411.700 where: short stacking energy: -151.521 Base-Backbone interact. energy: -1.474 local terms energy: -135.648898 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -535.566005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.566005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.172346 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.098 local terms energy: -141.940848 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -38.852 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -504.418945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.418945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.820147 (E_RNA) where: Base-Base interactions energy: -376.994 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.883 local terms energy: -128.943004 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -495.815126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.815126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.476050 (E_RNA) where: Base-Base interactions energy: -366.072 where: short stacking energy: -127.765 Base-Backbone interact. energy: 0.144 local terms energy: -133.654873 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -417.658985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.658985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.324591 (E_RNA) where: Base-Base interactions energy: -308.893 where: short stacking energy: -106.058 Base-Backbone interact. energy: 0.093 local terms energy: -118.524391 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 9.666 (S_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: 83 Temperature: 0.900000 Total energy: -606.537927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.537927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.745535 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.005 local terms energy: -170.192229 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -603.015857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.015857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.307201 (E_RNA) where: Base-Base interactions energy: -443.367 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.580 local terms energy: -159.360089 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -49.409 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: 83 Temperature: 1.000000 Total energy: -589.848541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.848541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.307314 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.241 local terms energy: -163.573440 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -563.672993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.672993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778652 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -148.348 Base-Backbone interact. energy: 1.431 local terms energy: -150.565691 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -38.213 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -587.592374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.592374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.810964 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.001 local terms energy: -158.943916 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -557.002287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.002287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.427961 (E_RNA) where: Base-Base interactions energy: -416.915 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.138 local terms energy: -140.540051 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -526.297346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.297346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.641923 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -143.892 Base-Backbone interact. energy: 1.126 local terms energy: -114.468120 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -490.044989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.044989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.432500 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -128.766 Base-Backbone interact. energy: -0.216 local terms energy: -132.936019 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -496.142602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.142602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.363201 (E_RNA) where: Base-Base interactions energy: -371.232 where: short stacking energy: -125.825 Base-Backbone interact. energy: 0.061 local terms energy: -126.192083 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -37.454 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -435.834885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.834885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.685375 (E_RNA) where: Base-Base interactions energy: -331.263 where: short stacking energy: -120.895 Base-Backbone interact. energy: 1.002 local terms energy: -111.424509 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -606.774072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.774072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034297 (E_RNA) where: Base-Base interactions energy: -445.600 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.001 local terms energy: -161.433853 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.889 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: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -602.709214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.709214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.930621 (E_RNA) where: Base-Base interactions energy: -437.322 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.415 local terms energy: -165.193686 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -588.543687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.543687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.167250 (E_RNA) where: Base-Base interactions energy: -428.199 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.021 local terms energy: -160.947093 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -554.605794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.605794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.354273 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.862 local terms energy: -144.791345 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -588.202123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.598027 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.002 local terms energy: -155.570729 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.867 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: 84 Temperature: 1.150000 Total energy: -551.832417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.832417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.178888 (E_RNA) where: Base-Base interactions energy: -416.147 where: short stacking energy: -150.017 Base-Backbone interact. energy: -0.353 local terms energy: -138.486881 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -507.391792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.391792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.617051 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -137.805 Base-Backbone interact. energy: -0.219 local terms energy: -118.879588 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -494.398570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.398570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.853418 (E_RNA) where: Base-Base interactions energy: -365.314 where: short stacking energy: -140.764 Base-Backbone interact. energy: 2.458 local terms energy: -138.414368 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -505.829903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.829903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.611480 (E_RNA) where: Base-Base interactions energy: -390.856 where: short stacking energy: -141.179 Base-Backbone interact. energy: 6.277 local terms energy: -122.032087 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -406.354491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.354491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.429323 (E_RNA) where: Base-Base interactions energy: -309.245 where: short stacking energy: -109.112 Base-Backbone interact. energy: 5.482 local terms energy: -111.666581 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -23.907 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: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -608.125133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.125133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.196381 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.281 local terms energy: -170.156900 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -599.468594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.538340 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.007 local terms energy: -159.211316 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.020 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -584.245582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.245582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.445390 (E_RNA) where: Base-Base interactions energy: -435.388 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.088 local terms energy: -148.969164 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -587.572699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.572699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.730808 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.238 local terms energy: -154.700808 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -542.376878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.376878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.109286 (E_RNA) where: Base-Base interactions energy: -411.834 where: short stacking energy: -152.123 Base-Backbone interact. energy: 1.266 local terms energy: -132.540491 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -517.793537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.793537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079483 (E_RNA) where: Base-Base interactions energy: -390.548 where: short stacking energy: -133.144 Base-Backbone interact. energy: 0.757 local terms energy: -130.288501 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 2.286 (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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -532.852912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.852912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.527735 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.101 local terms energy: -127.872532 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -521.316906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.316906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.233181 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -140.571 Base-Backbone interact. energy: 2.111 local terms energy: -138.626388 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -503.394990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.394990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.897561 (E_RNA) where: Base-Base interactions energy: -377.600 where: short stacking energy: -131.562 Base-Backbone interact. energy: 0.235 local terms energy: -126.826826 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -420.056613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.056613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.529894 (E_RNA) where: Base-Base interactions energy: -314.097 where: short stacking energy: -99.894 Base-Backbone interact. energy: 3.617 local terms energy: -113.050439 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 3.473 (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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -611.566667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.566667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.694975 (E_RNA) where: Base-Base interactions energy: -446.641 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.001 local terms energy: -165.053261 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.479 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: 86 Temperature: 0.950000 Total energy: -611.302330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.302330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.819853 (E_RNA) where: Base-Base interactions energy: -449.698 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.345 local terms energy: -161.777667 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -587.755556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.755556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.879842 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.000 local terms energy: -152.196744 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -577.766629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.766629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990022 (E_RNA) where: Base-Base interactions energy: -422.042 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.002 local terms energy: -155.945664 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -47.043 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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -530.887965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.887965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.702892 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -142.801 Base-Backbone interact. energy: 0.905 local terms energy: -131.952990 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -538.635265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.635265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.065775 (E_RNA) where: Base-Base interactions energy: -400.589 where: short stacking energy: -140.736 Base-Backbone interact. energy: 0.562 local terms energy: -139.038431 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -538.488243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.488243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.723197 (E_RNA) where: Base-Base interactions energy: -395.056 where: short stacking energy: -140.524 Base-Backbone interact. energy: -0.292 local terms energy: -144.374592 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -540.742767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.742767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.992061 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.019 local terms energy: -132.279148 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -475.560067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.560067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.320790 (E_RNA) where: Base-Base interactions energy: -359.519 where: short stacking energy: -135.195 Base-Backbone interact. energy: -0.043 local terms energy: -120.510852 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -413.325215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.325215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.504015 (E_RNA) where: Base-Base interactions energy: -309.774 where: short stacking energy: -114.848 Base-Backbone interact. energy: -0.206 local terms energy: -106.524585 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -607.599109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.599109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.808830 (E_RNA) where: Base-Base interactions energy: -434.421 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.014 local terms energy: -173.373506 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -591.365837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.365837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.487221 (E_RNA) where: Base-Base interactions energy: -433.874 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.631 local terms energy: -156.982210 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -50.959 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -590.881816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.881816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.949453 (E_RNA) where: Base-Base interactions energy: -430.953 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.280 local terms energy: -159.715713 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.106 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: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -586.659132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.659132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572576 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.042 local terms energy: -156.064553 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -528.064337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.064337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.224236 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.156 local terms energy: -138.213241 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -36.568 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: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -531.526200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.526200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.659800 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -148.550 Base-Backbone interact. energy: 0.102 local terms energy: -138.360800 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -534.599185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.599185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.339093 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -147.914 Base-Backbone interact. energy: -0.369 local terms energy: -135.980264 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -481.667612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.667612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.290888 (E_RNA) where: Base-Base interactions energy: -362.840 where: short stacking energy: -134.224 Base-Backbone interact. energy: 0.301 local terms energy: -123.479094 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -10.079 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -528.169041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.169041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.480773 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.017 local terms energy: -126.163627 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -44.007 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: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -414.766183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.766183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.706572 (E_RNA) where: Base-Base interactions energy: -327.153 where: short stacking energy: -118.755 Base-Backbone interact. energy: 0.515 local terms energy: -94.660134 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -608.114159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.488476 (E_RNA) where: Base-Base interactions energy: -440.647 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.002 local terms energy: -167.839460 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -594.514682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.901104 (E_RNA) where: Base-Base interactions energy: -433.917 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.002 local terms energy: -160.981966 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -590.539873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693795 (E_RNA) where: Base-Base interactions energy: -438.826 where: short stacking energy: -167.854 Base-Backbone interact. energy: -0.001 local terms energy: -151.867248 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -581.942752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.942752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.692431 (E_RNA) where: Base-Base interactions energy: -427.117 where: short stacking energy: -158.169 Base-Backbone interact. energy: 0.770 local terms energy: -156.346033 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -537.525960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.525960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.627987 (E_RNA) where: Base-Base interactions energy: -392.312 where: short stacking energy: -149.133 Base-Backbone interact. energy: 0.053 local terms energy: -146.369393 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -537.470253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.470253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.756020 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.513 local terms energy: -125.212400 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -525.092796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.092796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.374714 (E_RNA) where: Base-Base interactions energy: -392.107 where: short stacking energy: -143.361 Base-Backbone interact. energy: -1.518 local terms energy: -131.749675 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -497.552240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.552240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.132927 (E_RNA) where: Base-Base interactions energy: -373.860 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.055 local terms energy: -132.927892 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -528.605806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.605806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.904645 (E_RNA) where: Base-Base interactions energy: -392.535 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.005 local terms energy: -136.364549 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -425.868457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.868457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.955472 (E_RNA) where: Base-Base interactions energy: -317.720 where: short stacking energy: -106.222 Base-Backbone interact. energy: 1.446 local terms energy: -112.529617 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -611.617484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.617484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.828894 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.002 local terms energy: -173.324541 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -594.348891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.348891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416733 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -163.077 Base-Backbone interact. energy: -0.004 local terms energy: -164.966724 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.218 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: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -596.785005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.785005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874002 (E_RNA) where: Base-Base interactions energy: -449.830 where: short stacking energy: -174.165 Base-Backbone interact. energy: -0.002 local terms energy: -147.042155 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -48.702 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: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -598.179695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.179695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.409902 (E_RNA) where: Base-Base interactions energy: -443.996 where: short stacking energy: -168.730 Base-Backbone interact. energy: 0.727 local terms energy: -155.405408 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -531.921243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.921243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.996134 (E_RNA) where: Base-Base interactions energy: -400.477 where: short stacking energy: -148.794 Base-Backbone interact. energy: 0.473 local terms energy: -132.991805 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -535.908213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.908213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.226313 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -147.120 Base-Backbone interact. energy: 1.812 local terms energy: -134.823845 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -41.134 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -532.761315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.761315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.882811 (E_RNA) where: Base-Base interactions energy: -384.057 where: short stacking energy: -135.337 Base-Backbone interact. energy: 0.144 local terms energy: -149.969985 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -39.838 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -533.830316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.830316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.306596 (E_RNA) where: Base-Base interactions energy: -394.238 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.002 local terms energy: -141.586233 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -483.633525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.633525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.411371 (E_RNA) where: Base-Base interactions energy: -360.556 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.605 local terms energy: -123.249818 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -34.274 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: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -420.931065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.931065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.857522 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -114.080 Base-Backbone interact. energy: 4.984 local terms energy: -98.833966 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -614.238414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.238414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.621144 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.000 local terms energy: -168.987942 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -598.208168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.208168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.429528 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.575 local terms energy: -167.480554 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -581.231197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.231197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.577966 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.420 local terms energy: -154.505874 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -47.865 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: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -590.306380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.306380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603749 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -159.520 Base-Backbone interact. energy: 0.986 local terms energy: -162.342923 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -544.128424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.128424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.018728 (E_RNA) where: Base-Base interactions energy: -398.859 where: short stacking energy: -139.358 Base-Backbone interact. energy: 1.309 local terms energy: -147.468725 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -531.268168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.268168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429807 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -144.531 Base-Backbone interact. energy: -0.838 local terms energy: -145.980847 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -566.573409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.573409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493158 (E_RNA) where: Base-Base interactions energy: -417.866 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.001 local terms energy: -151.253140 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -528.196896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.196896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.026007 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -138.866 Base-Backbone interact. energy: 0.220 local terms energy: -130.969154 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -487.459228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.459228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.183708 (E_RNA) where: Base-Base interactions energy: -368.599 where: short stacking energy: -139.126 Base-Backbone interact. energy: -0.089 local terms energy: -121.364964 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -426.027215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.027215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.674755 (E_RNA) where: Base-Base interactions energy: -321.205 where: short stacking energy: -115.190 Base-Backbone interact. energy: 1.179 local terms energy: -113.816558 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -613.889536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.889536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.019439 (E_RNA) where: Base-Base interactions energy: -444.448 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.122 local terms energy: -169.449323 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -50.792 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: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -595.145991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.145991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439897 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.128 local terms energy: -165.552269 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.093 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -583.546142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.752455 (E_RNA) where: Base-Base interactions energy: -439.644 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.004 local terms energy: -144.105313 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -584.131429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.131429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.346987 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.713 local terms energy: -154.290062 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -49.243 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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -533.255305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.255305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.835442 (E_RNA) where: Base-Base interactions energy: -402.463 where: short stacking energy: -142.527 Base-Backbone interact. energy: -2.397 local terms energy: -128.976368 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -559.041567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.041567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.348078 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -153.732 Base-Backbone interact. energy: -0.125 local terms energy: -145.425263 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -527.730871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.730871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.405553 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -139.165 Base-Backbone interact. energy: 0.754 local terms energy: -139.580071 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -34.047 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: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -520.209661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.426957 (E_RNA) where: Base-Base interactions energy: -392.289 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.186 local terms energy: -130.515490 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -498.869903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.869903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.896155 (E_RNA) where: Base-Base interactions energy: -375.636 where: short stacking energy: -135.556 Base-Backbone interact. energy: 1.602 local terms energy: -125.861627 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -441.361967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.361967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.657008 (E_RNA) where: Base-Base interactions energy: -330.038 where: short stacking energy: -116.780 Base-Backbone interact. energy: -0.091 local terms energy: -116.398229 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -606.056952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.056952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.322768 (E_RNA) where: Base-Base interactions energy: -446.001 where: short stacking energy: -174.062 Base-Backbone interact. energy: -0.002 local terms energy: -160.319306 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.597 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: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -597.771828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.163103 (E_RNA) where: Base-Base interactions energy: -433.990 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.248 local terms energy: -163.924650 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -604.366183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.566303 (E_RNA) where: Base-Base interactions energy: -446.870 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.042 local terms energy: -157.653874 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -578.981420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.981420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.335094 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.488 local terms energy: -159.982312 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -564.595844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.595844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854785 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.198 local terms energy: -142.303098 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -47.953 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: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -529.487640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.487640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.377675 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -140.045 Base-Backbone interact. energy: 2.831 local terms energy: -144.044231 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -517.871187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.871187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.872988 (E_RNA) where: Base-Base interactions energy: -389.243 where: short stacking energy: -139.146 Base-Backbone interact. energy: 2.585 local terms energy: -132.214518 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -515.949631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.949631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.367844 (E_RNA) where: Base-Base interactions energy: -385.324 where: short stacking energy: -142.848 Base-Backbone interact. energy: -0.048 local terms energy: -130.996394 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -48.520 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: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -486.901273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.901273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.100158 (E_RNA) where: Base-Base interactions energy: -368.351 where: short stacking energy: -135.785 Base-Backbone interact. energy: -0.253 local terms energy: -119.496739 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -437.034218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.034218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.088909 (E_RNA) where: Base-Base interactions energy: -328.211 where: short stacking energy: -105.559 Base-Backbone interact. energy: 3.426 local terms energy: -114.437001 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -607.439933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.439933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510629 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.003 local terms energy: -167.975676 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -604.301193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.301193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.837681 (E_RNA) where: Base-Base interactions energy: -445.365 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.001 local terms energy: -159.471683 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -600.336413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.336413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.498067 (E_RNA) where: Base-Base interactions energy: -436.111 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.006 local terms energy: -164.380400 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.711 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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -573.839513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.839513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.426846 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.001 local terms energy: -153.138908 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -583.147655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.147655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576582 (E_RNA) where: Base-Base interactions energy: -425.068 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.001 local terms energy: -158.506743 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -532.898176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.898176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.975196 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -138.098 Base-Backbone interact. energy: 2.832 local terms energy: -145.454852 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -512.823057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.823057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.161388 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -139.513 Base-Backbone interact. energy: -1.730 local terms energy: -135.716518 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 1.338 (S_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: 93 Temperature: 1.250000 Total energy: -550.061465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.061465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.186500 (E_RNA) where: Base-Base interactions energy: -411.459 where: short stacking energy: -151.962 Base-Backbone interact. energy: 0.172 local terms energy: -138.900004 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -502.800250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.800250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.757438 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.961 local terms energy: -134.970134 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -423.109589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.109589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.038820 (E_RNA) where: Base-Base interactions energy: -313.973 where: short stacking energy: -115.572 Base-Backbone interact. energy: 5.087 local terms energy: -121.277051 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -605.499446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.720837 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.415 local terms energy: -161.581200 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.722 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -607.336733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.336733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528099 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.122 local terms energy: -169.684433 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.705 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -586.582842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.582842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.052566 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.000 local terms energy: -152.236661 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -576.474671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.474671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983293 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.634 local terms energy: -151.177994 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -536.152400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.152400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.943227 (E_RNA) where: Base-Base interactions energy: -392.632 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.379 local terms energy: -143.932703 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -41.556 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: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -570.476612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.476612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812706 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.000 local terms energy: -151.002961 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -46.478 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -552.180418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.180418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.506994 (E_RNA) where: Base-Base interactions energy: -411.162 where: short stacking energy: -155.871 Base-Backbone interact. energy: 2.663 local terms energy: -144.008293 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -49.354 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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -518.898402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.898402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.733143 (E_RNA) where: Base-Base interactions energy: -388.668 where: short stacking energy: -140.895 Base-Backbone interact. energy: -0.492 local terms energy: -130.572986 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -496.749488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.749488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.402347 (E_RNA) where: Base-Base interactions energy: -373.258 where: short stacking energy: -136.729 Base-Backbone interact. energy: 1.753 local terms energy: -127.896953 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -446.395512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.395512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.643268 (E_RNA) where: Base-Base interactions energy: -338.343 where: short stacking energy: -117.315 Base-Backbone interact. energy: -0.119 local terms energy: -109.478595 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -607.719754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.719754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.984367 (E_RNA) where: Base-Base interactions energy: -440.323 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.335 local terms energy: -167.326544 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -603.776824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.149113 (E_RNA) where: Base-Base interactions energy: -440.648 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.000 local terms energy: -163.500873 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -588.005926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.005926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.487093 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -165.434 Base-Backbone interact. energy: -0.126 local terms energy: -156.619145 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -592.242422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.242422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.985920 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.007 local terms energy: -159.695828 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -542.704118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.704118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.596104 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -148.517 Base-Backbone interact. energy: -1.066 local terms energy: -146.532728 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.892 (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: 95 Temperature: 1.150000 Total energy: -572.774960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.774960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.215441 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -153.849 Base-Backbone interact. energy: -0.007 local terms energy: -150.712473 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -549.918794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.918794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.411379 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.293 local terms energy: -143.278984 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -505.604393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.604393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.485539 (E_RNA) where: Base-Base interactions energy: -383.875 where: short stacking energy: -133.834 Base-Backbone interact. energy: 0.594 local terms energy: -123.204792 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -42.013 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: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -501.039716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.039716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.653603 (E_RNA) where: Base-Base interactions energy: -376.460 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.482 local terms energy: -127.711933 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 3.614 (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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -447.766309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.766309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.954857 (E_RNA) where: Base-Base interactions energy: -343.910 where: short stacking energy: -115.328 Base-Backbone interact. energy: 0.111 local terms energy: -106.155425 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -611.704465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.704465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.979827 (E_RNA) where: Base-Base interactions energy: -440.622 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.042 local terms energy: -171.316441 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -592.915209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.915209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410537 (E_RNA) where: Base-Base interactions energy: -430.197 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.002 local terms energy: -163.211665 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.929 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: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -602.200649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.200649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.398440 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.001 local terms energy: -164.629582 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -583.907007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.907007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461674 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.002 local terms energy: -151.431352 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -574.238944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.238944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.880826 (E_RNA) where: Base-Base interactions energy: -423.129 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.001 local terms energy: -151.750587 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -48.792 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: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -518.473940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.473940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.187082 (E_RNA) where: Base-Base interactions energy: -384.974 where: short stacking energy: -146.309 Base-Backbone interact. energy: 4.105 local terms energy: -141.048161 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -559.962145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.962145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.195172 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.308 local terms energy: -152.390167 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -517.298133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.298133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.003103 (E_RNA) where: Base-Base interactions energy: -379.855 where: short stacking energy: -136.611 Base-Backbone interact. energy: -0.207 local terms energy: -138.941637 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -454.187078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.187078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.946137 (E_RNA) where: Base-Base interactions energy: -336.096 where: short stacking energy: -123.963 Base-Backbone interact. energy: 2.321 local terms energy: -123.170830 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -486.565409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.565409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.400997 (E_RNA) where: Base-Base interactions energy: -375.971 where: short stacking energy: -131.719 Base-Backbone interact. energy: 1.653 local terms energy: -115.083506 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -32.018 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: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -610.678194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.678194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030925 (E_RNA) where: Base-Base interactions energy: -443.123 where: short stacking energy: -171.060 Base-Backbone interact. energy: -0.001 local terms energy: -167.906641 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -594.927777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.024002 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.002 local terms energy: -151.288209 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -598.338354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.338354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810344 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.049 local terms energy: -163.118771 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -588.598747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853898 (E_RNA) where: Base-Base interactions energy: -427.611 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.842 local terms energy: -160.400695 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -45.777 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -569.933529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.000709 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.002 local terms energy: -145.918689 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.426 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -521.869612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.869612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.462758 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -145.942 Base-Backbone interact. energy: 1.888 local terms energy: -121.977491 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -562.480444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.480444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.552257 (E_RNA) where: Base-Base interactions energy: -415.639 where: short stacking energy: -154.534 Base-Backbone interact. energy: 0.200 local terms energy: -147.112798 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -48.242 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: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -438.452178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.452178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.214787 (E_RNA) where: Base-Base interactions energy: -336.940 where: short stacking energy: -108.451 Base-Backbone interact. energy: -0.380 local terms energy: -102.895144 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -508.829630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.829630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.113722 (E_RNA) where: Base-Base interactions energy: -382.781 where: short stacking energy: -130.655 Base-Backbone interact. energy: -1.660 local terms energy: -125.672486 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -500.658131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.658131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.686982 (E_RNA) where: Base-Base interactions energy: -370.585 where: short stacking energy: -130.687 Base-Backbone interact. energy: 2.827 local terms energy: -133.928534 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -601.809428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.923950 (E_RNA) where: Base-Base interactions energy: -449.554 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.003 local terms energy: -152.366858 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -603.758165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.758165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417173 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.012 local terms energy: -170.319766 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -593.069312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.069312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.102304 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.003 local terms energy: -155.296897 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -47.982 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: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -578.386097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.386097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.650283 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.002 local terms energy: -153.505238 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -46.462 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -578.881441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.881441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.529696 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.001 local terms energy: -150.906382 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.143 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: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -530.391616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.391616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.342445 (E_RNA) where: Base-Base interactions energy: -395.975 where: short stacking energy: -136.788 Base-Backbone interact. energy: 0.079 local terms energy: -137.171041 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -552.204912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.307528 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.020 local terms energy: -140.560797 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -428.212888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.212888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.960644 (E_RNA) where: Base-Base interactions energy: -308.060 where: short stacking energy: -105.928 Base-Backbone interact. energy: 1.177 local terms energy: -123.077216 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -22.422 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -484.749922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.749922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.371634 (E_RNA) where: Base-Base interactions energy: -361.516 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.345 local terms energy: -128.510536 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -508.820743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.820743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.848019 (E_RNA) where: Base-Base interactions energy: -384.168 where: short stacking energy: -133.112 Base-Backbone interact. energy: -0.540 local terms energy: -125.139321 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -598.883325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054907 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.004 local terms energy: -157.693404 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -596.906655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.674472 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.009 local terms energy: -163.581039 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -596.491351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160114 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -170.176 Base-Backbone interact. energy: 0.584 local terms energy: -162.116073 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -580.017412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.017412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.701425 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.001 local terms energy: -142.017108 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -581.710132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.710132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.304593 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.002 local terms energy: -148.950160 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -514.161798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.161798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.331358 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -136.618 Base-Backbone interact. energy: 0.261 local terms energy: -125.255196 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -553.937255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.937255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398240 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -155.581 Base-Backbone interact. energy: -0.004 local terms energy: -138.484792 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -477.198920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.198920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.423922 (E_RNA) where: Base-Base interactions energy: -346.517 where: short stacking energy: -117.942 Base-Backbone interact. energy: 1.167 local terms energy: -135.073790 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 3.225 (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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -425.107933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.107933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.175134 (E_RNA) where: Base-Base interactions energy: -332.045 where: short stacking energy: -115.564 Base-Backbone interact. energy: 3.999 local terms energy: -101.954853 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -24.876 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -493.295421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.295421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.043026 (E_RNA) where: Base-Base interactions energy: -371.725 where: short stacking energy: -127.867 Base-Backbone interact. energy: 0.428 local terms energy: -122.746042 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -606.107728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.107728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.143580 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.002 local terms energy: -167.927697 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -601.002768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.002768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.114457 (E_RNA) where: Base-Base interactions energy: -441.142 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.123 local terms energy: -161.123767 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -594.161216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.381013 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.001 local terms energy: -155.914785 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.983 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: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -597.257444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.518535 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.278 local terms energy: -162.890571 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -579.487894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.487894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.545646 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.008 local terms energy: -146.087268 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.024 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: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -523.985202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.985202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.260430 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -139.688 Base-Backbone interact. energy: -1.115 local terms energy: -138.908824 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -566.368408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.368408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.933497 (E_RNA) where: Base-Base interactions energy: -414.487 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.016 local terms energy: -152.431258 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -503.247359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.247359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.507637 (E_RNA) where: Base-Base interactions energy: -375.204 where: short stacking energy: -140.701 Base-Backbone interact. energy: -0.351 local terms energy: -132.952478 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -514.361501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.361501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.676507 (E_RNA) where: Base-Base interactions energy: -379.343 where: short stacking energy: -136.269 Base-Backbone interact. energy: 0.380 local terms energy: -137.713512 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -418.118673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.118673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.104710 (E_RNA) where: Base-Base interactions energy: -315.836 where: short stacking energy: -100.963 Base-Backbone interact. energy: -0.456 local terms energy: -106.153713 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -616.383099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.383099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.428039 (E_RNA) where: Base-Base interactions energy: -451.371 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.002 local terms energy: -165.055240 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -601.888578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.888578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.546133 (E_RNA) where: Base-Base interactions energy: -440.166 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.000 local terms energy: -162.380008 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.640 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -593.482744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.482744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.593745 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.047 local terms energy: -160.598389 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -584.167891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.167891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893668 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.002 local terms energy: -155.899406 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.590 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: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -594.834649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.900575 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.001 local terms energy: -167.047733 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -51.562 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -576.881460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.113163 (E_RNA) where: Base-Base interactions energy: -428.735 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.049 local terms energy: -148.328833 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.742 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: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -538.520863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.520863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007253 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -143.042 Base-Backbone interact. energy: -0.748 local terms energy: -142.584387 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -507.449696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.449696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.025920 (E_RNA) where: Base-Base interactions energy: -379.222 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.639 local terms energy: -128.165541 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -37.398 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: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -513.549464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.549464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.453441 (E_RNA) where: Base-Base interactions energy: -380.224 where: short stacking energy: -137.970 Base-Backbone interact. energy: -0.641 local terms energy: -133.588623 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -37.978 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -400.063293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.063293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.211955 (E_RNA) where: Base-Base interactions energy: -318.123 where: short stacking energy: -115.310 Base-Backbone interact. energy: 10.939 local terms energy: -97.028217 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -23.992 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.841358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.841358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.945770 (E_RNA) where: Base-Base interactions energy: -452.231 where: short stacking energy: -173.254 Base-Backbone interact. energy: -0.046 local terms energy: -155.669009 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -593.866994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.866994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.981923 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.045 local terms energy: -164.096374 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -588.377061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.377061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877567 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.000 local terms energy: -151.701662 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -591.065011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.065011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.370200 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.002 local terms energy: -160.151544 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -566.197180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.197180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.432959 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.002 local terms energy: -149.692300 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -47.094 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: 102 Temperature: 1.150000 Total energy: -578.617341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.617341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.899987 (E_RNA) where: Base-Base interactions energy: -424.875 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.323 local terms energy: -153.702260 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -508.794184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.794184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.392302 (E_RNA) where: Base-Base interactions energy: -374.539 where: short stacking energy: -130.792 Base-Backbone interact. energy: 0.504 local terms energy: -135.356721 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -37.798 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: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -522.526985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.526985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.491166 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -139.432 Base-Backbone interact. energy: -1.562 local terms energy: -136.507109 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -503.316497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.316497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.652989 (E_RNA) where: Base-Base interactions energy: -390.507 where: short stacking energy: -142.372 Base-Backbone interact. energy: -0.497 local terms energy: -113.649507 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -420.288322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.288322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.850533 (E_RNA) where: Base-Base interactions energy: -308.539 where: short stacking energy: -112.777 Base-Backbone interact. energy: -0.685 local terms energy: -117.625983 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -611.099976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.099976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.306935 (E_RNA) where: Base-Base interactions energy: -451.209 where: short stacking energy: -173.960 Base-Backbone interact. energy: -0.001 local terms energy: -160.097908 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -600.348110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.348110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.620260 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.012 local terms energy: -162.378345 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.626 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -592.721339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.957752 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.004 local terms energy: -159.758025 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -584.874700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.874700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.103176 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.213 local terms energy: -162.323097 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -50.209 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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -582.710203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.710203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183214 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.003 local terms energy: -160.894607 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -572.185904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.185904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.708989 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -155.419 Base-Backbone interact. energy: 1.131 local terms energy: -156.275754 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -531.838095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.271987 (E_RNA) where: Base-Base interactions energy: -391.897 where: short stacking energy: -137.806 Base-Backbone interact. energy: -1.369 local terms energy: -140.005640 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -512.929722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.929722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.568670 (E_RNA) where: Base-Base interactions energy: -378.111 where: short stacking energy: -136.941 Base-Backbone interact. energy: 0.727 local terms energy: -137.129522 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -479.865743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.865743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.589066 (E_RNA) where: Base-Base interactions energy: -364.358 where: short stacking energy: -127.985 Base-Backbone interact. energy: 0.197 local terms energy: -117.428713 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -379.852642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.852642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.845644 (E_RNA) where: Base-Base interactions energy: -282.738 where: short stacking energy: -98.325 Base-Backbone interact. energy: -0.324 local terms energy: -108.167929 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -612.406564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.406564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.414324 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.001 local terms energy: -169.824083 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -51.191 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: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -610.305981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.305981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.711078 (E_RNA) where: Base-Base interactions energy: -444.711 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.001 local terms energy: -165.999095 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -591.740897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.740897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.352501 (E_RNA) where: Base-Base interactions energy: -434.696 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.281 local terms energy: -157.375636 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -580.432903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.432903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.009496 (E_RNA) where: Base-Base interactions energy: -430.141 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.002 local terms energy: -150.866375 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -584.257046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503176 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.001 local terms energy: -153.301060 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -571.148132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.148132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381815 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.002 local terms energy: -140.108936 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -515.917733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.917733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.278777 (E_RNA) where: Base-Base interactions energy: -381.304 where: short stacking energy: -135.156 Base-Backbone interact. energy: 0.716 local terms energy: -135.750379 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -511.693559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.693559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.160025 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -133.988 Base-Backbone interact. energy: 3.383 local terms energy: -131.129144 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -35.929 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: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -498.224776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.224776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.432559 (E_RNA) where: Base-Base interactions energy: -373.179 where: short stacking energy: -138.924 Base-Backbone interact. energy: 2.233 local terms energy: -129.486713 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -380.668647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.668647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.227371 (E_RNA) where: Base-Base interactions energy: -285.741 where: short stacking energy: -99.724 Base-Backbone interact. energy: 0.291 local terms energy: -101.683422 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -613.761411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.761411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.103875 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.000 local terms energy: -169.887627 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -53.303 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -607.666157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.666157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.889715 (E_RNA) where: Base-Base interactions energy: -437.375 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.156 local terms energy: -170.359318 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -593.241451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.241451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541609 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.609 local terms energy: -154.736744 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -582.458826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.458826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480677 (E_RNA) where: Base-Base interactions energy: -425.961 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.001 local terms energy: -156.518404 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -47.904 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -597.223296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.223296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.369344 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.013 local terms energy: -160.997338 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -580.936020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.419270 (E_RNA) where: Base-Base interactions energy: -425.349 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.001 local terms energy: -156.069276 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -513.270608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.270608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.657381 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -140.288 Base-Backbone interact. energy: 4.627 local terms energy: -144.457268 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -517.314521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.314521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.978076 (E_RNA) where: Base-Base interactions energy: -384.237 where: short stacking energy: -138.398 Base-Backbone interact. energy: 3.393 local terms energy: -138.134783 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -488.848627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.848627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.145729 (E_RNA) where: Base-Base interactions energy: -381.063 where: short stacking energy: -140.501 Base-Backbone interact. energy: 0.971 local terms energy: -110.053691 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -387.770693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.770693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.178888 (E_RNA) where: Base-Base interactions energy: -285.524 where: short stacking energy: -99.031 Base-Backbone interact. energy: -0.826 local terms energy: -107.828524 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 6.408 (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: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -605.237022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367404 (E_RNA) where: Base-Base interactions energy: -440.161 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.041 local terms energy: -165.165086 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -50.496 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -604.327114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.327114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.666141 (E_RNA) where: Base-Base interactions energy: -444.855 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.000 local terms energy: -159.810529 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.151 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -584.510409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.510409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.805468 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.004 local terms energy: -154.957405 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -581.306234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.306234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.951540 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.043 local terms energy: -148.986584 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -582.180107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.375211 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.002 local terms energy: -154.812666 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.851 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: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -575.766602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621187 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.002 local terms energy: -155.045579 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -509.519210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.519210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.377199 (E_RNA) where: Base-Base interactions energy: -378.855 where: short stacking energy: -130.994 Base-Backbone interact. energy: -1.576 local terms energy: -129.946039 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -498.380877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.380877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.128985 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -132.572 Base-Backbone interact. energy: 7.704 local terms energy: -133.716664 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -503.446017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.446017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.768392 (E_RNA) where: Base-Base interactions energy: -371.041 where: short stacking energy: -133.013 Base-Backbone interact. energy: -0.740 local terms energy: -132.986667 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -435.041700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.041700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.078228 (E_RNA) where: Base-Base interactions energy: -315.069 where: short stacking energy: -109.541 Base-Backbone interact. energy: 3.430 local terms energy: -127.438795 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -617.762769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.762769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.796064 (E_RNA) where: Base-Base interactions energy: -442.387 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.001 local terms energy: -175.408176 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -587.326555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.493380 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.533 local terms energy: -158.837455 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.575 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -604.810665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.810665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.840541 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.000 local terms energy: -161.421698 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -597.883868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.883868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.202340 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.001 local terms energy: -162.585709 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.238 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: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -588.022096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.022096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120637 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.001 local terms energy: -152.222427 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -575.655141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.951499 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.026 local terms energy: -154.118845 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -508.137212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.137212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.738485 (E_RNA) where: Base-Base interactions energy: -373.855 where: short stacking energy: -133.743 Base-Backbone interact. energy: 2.101 local terms energy: -136.984508 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -532.494774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.494774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.010156 (E_RNA) where: Base-Base interactions energy: -390.274 where: short stacking energy: -135.323 Base-Backbone interact. energy: 0.883 local terms energy: -144.620025 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -493.440818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.440818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.507283 (E_RNA) where: Base-Base interactions energy: -360.375 where: short stacking energy: -130.358 Base-Backbone interact. energy: 2.151 local terms energy: -142.283725 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -427.232868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.232868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.973588 (E_RNA) where: Base-Base interactions energy: -314.044 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.201 local terms energy: -119.728053 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.427915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.427915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.635464 (E_RNA) where: Base-Base interactions energy: -447.481 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.002 local terms energy: -163.152553 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -589.529147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.529147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367641 (E_RNA) where: Base-Base interactions energy: -428.872 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.007 local terms energy: -161.488493 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -589.243429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.243429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172950 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.003 local terms energy: -157.082832 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.411 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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -588.124278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.124278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.579183 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.000 local terms energy: -162.443213 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -52.117 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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -580.146920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.146920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306749 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.218 local terms energy: -156.418772 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -569.761354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.761354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.948870 (E_RNA) where: Base-Base interactions energy: -419.390 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.001 local terms energy: -150.588045 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -526.967440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.967440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.804358 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -147.742 Base-Backbone interact. energy: 2.454 local terms energy: -127.065269 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -491.135751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.135751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.963532 (E_RNA) where: Base-Base interactions energy: -377.742 where: short stacking energy: -133.770 Base-Backbone interact. energy: -0.367 local terms energy: -113.854960 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -461.438877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.438877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.161435 (E_RNA) where: Base-Base interactions energy: -347.362 where: short stacking energy: -124.495 Base-Backbone interact. energy: -1.311 local terms energy: -116.488094 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 3.723 (S_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: 108 Temperature: 1.350000 Total energy: -480.052643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.052643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.137148 (E_RNA) where: Base-Base interactions energy: -354.465 where: short stacking energy: -133.398 Base-Backbone interact. energy: -0.872 local terms energy: -128.800542 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -38.607 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: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -610.726109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.726109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.920905 (E_RNA) where: Base-Base interactions energy: -436.210 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.911 local terms energy: -173.800085 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -54.244 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: 109 Temperature: 0.950000 Total energy: -602.969899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.969899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.383451 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.001 local terms energy: -159.649678 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -594.275990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.275990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.408723 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.001 local terms energy: -160.644365 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.060 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: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -584.360215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.360215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.374681 (E_RNA) where: Base-Base interactions energy: -433.590 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.265 local terms energy: -150.519050 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -50.456 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: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -577.300916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.468568 (E_RNA) where: Base-Base interactions energy: -424.117 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.042 local terms energy: -153.309760 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -575.339483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.339483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.809059 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.541 local terms energy: -145.467608 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -526.901703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.901703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.474080 (E_RNA) where: Base-Base interactions energy: -383.589 where: short stacking energy: -131.356 Base-Backbone interact. energy: 1.832 local terms energy: -146.716415 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -523.366996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.366996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.092481 (E_RNA) where: Base-Base interactions energy: -397.078 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.412 local terms energy: -130.601968 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -471.524222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.524222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.605891 (E_RNA) where: Base-Base interactions energy: -348.475 where: short stacking energy: -124.514 Base-Backbone interact. energy: 0.855 local terms energy: -125.985155 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -485.523195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.523195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.547556 (E_RNA) where: Base-Base interactions energy: -369.999 where: short stacking energy: -129.156 Base-Backbone interact. energy: -0.328 local terms energy: -116.220014 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -610.933763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.933763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.191564 (E_RNA) where: Base-Base interactions energy: -443.282 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.001 local terms energy: -167.909198 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -604.274799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.274799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.407440 (E_RNA) where: Base-Base interactions energy: -448.617 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.002 local terms energy: -155.788469 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -593.784984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.023840 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -164.523 Base-Backbone interact. energy: 0.351 local terms energy: -156.174710 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -589.101120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.101120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.159916 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.107 local terms energy: -156.976682 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -580.539381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579854 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.016 local terms energy: -158.765637 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.594 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -570.474071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.633670 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.000 local terms energy: -151.635061 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -49.737 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -525.639609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.639609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.338465 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -141.200 Base-Backbone interact. energy: 6.548 local terms energy: -133.499069 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -511.451459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.451459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.572298 (E_RNA) where: Base-Base interactions energy: -385.604 where: short stacking energy: -141.911 Base-Backbone interact. energy: -0.407 local terms energy: -128.560948 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -490.079872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.079872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.766169 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -136.826 Base-Backbone interact. energy: 1.229 local terms energy: -120.880381 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -482.912923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.912923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.482535 (E_RNA) where: Base-Base interactions energy: -371.915 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.823 local terms energy: -112.744147 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -614.533458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.533458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.925335 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.001 local terms energy: -172.811350 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.353 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: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -603.950136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.950136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.996751 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.001 local terms energy: -164.946751 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -597.790830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.790830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.918535 (E_RNA) where: Base-Base interactions energy: -442.307 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.001 local terms energy: -155.609931 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.072 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: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -588.187890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.187890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.614387 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.005 local terms energy: -158.864949 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -579.700977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.885528 (E_RNA) where: Base-Base interactions energy: -423.671 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.402 local terms energy: -155.885560 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -545.396834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.396834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.134650 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.598 local terms energy: -134.868409 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -564.723598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164106 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.001 local terms energy: -144.349232 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -497.092698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.092698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.718993 (E_RNA) where: Base-Base interactions energy: -381.220 where: short stacking energy: -138.389 Base-Backbone interact. energy: 2.164 local terms energy: -122.663066 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -505.299108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.299108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.197627 (E_RNA) where: Base-Base interactions energy: -380.985 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.636 local terms energy: -127.576099 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -466.389770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.389770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.293724 (E_RNA) where: Base-Base interactions energy: -357.543 where: short stacking energy: -129.792 Base-Backbone interact. energy: 0.015 local terms energy: -114.766556 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -621.332039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.332039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.476338 (E_RNA) where: Base-Base interactions energy: -446.498 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.289 local terms energy: -174.689400 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -594.962926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.962926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.266635 (E_RNA) where: Base-Base interactions energy: -440.100 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.007 local terms energy: -155.160014 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -596.757306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.757306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.024792 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.001 local terms energy: -155.280509 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.143 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: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -584.320877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.320877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.667402 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.041 local terms energy: -155.279099 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.875 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -551.667885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.667885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677624 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.118 local terms energy: -149.604903 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -570.840135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.840135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354439 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.003 local terms energy: -150.269527 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -558.806376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.806376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.619037 (E_RNA) where: Base-Base interactions energy: -413.733 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.002 local terms energy: -145.884095 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -496.094200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.094200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.582014 (E_RNA) where: Base-Base interactions energy: -375.890 where: short stacking energy: -130.950 Base-Backbone interact. energy: 4.353 local terms energy: -126.044993 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -506.956712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.956712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.091110 (E_RNA) where: Base-Base interactions energy: -374.180 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.620 local terms energy: -134.291115 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -487.906071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.918411 (E_RNA) where: Base-Base interactions energy: -355.771 where: short stacking energy: -131.743 Base-Backbone interact. energy: 1.091 local terms energy: -136.238833 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -617.002076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.002076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.161615 (E_RNA) where: Base-Base interactions energy: -451.025 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.082 local terms energy: -166.055296 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -596.722982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998470 (E_RNA) where: Base-Base interactions energy: -435.872 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.416 local terms energy: -162.873582 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -591.098043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.098043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.228549 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.001 local terms energy: -157.157823 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -584.773567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.176894 (E_RNA) where: Base-Base interactions energy: -428.988 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.002 local terms energy: -157.178524 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -535.278764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.278764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.945365 (E_RNA) where: Base-Base interactions energy: -401.232 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.480 local terms energy: -136.234067 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 2.667 (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: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -572.098006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.098006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670356 (E_RNA) where: Base-Base interactions energy: -414.661 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.002 local terms energy: -158.007580 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -563.173758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.173758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.550109 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.000 local terms energy: -136.947398 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -497.993951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.993951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.893481 (E_RNA) where: Base-Base interactions energy: -368.470 where: short stacking energy: -136.554 Base-Backbone interact. energy: -0.247 local terms energy: -137.175806 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 7.900 (S_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: 113 Temperature: 1.300000 Total energy: -492.244187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.244187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.963856 (E_RNA) where: Base-Base interactions energy: -374.119 where: short stacking energy: -139.686 Base-Backbone interact. energy: -0.062 local terms energy: -120.783617 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 2.720 (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: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -476.355786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.355786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.871798 (E_RNA) where: Base-Base interactions energy: -364.019 where: short stacking energy: -140.652 Base-Backbone interact. energy: -1.567 local terms energy: -113.285369 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -34.992 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: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -600.930788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.930788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.011913 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.216 local terms energy: -158.825045 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -616.620011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.620011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.779257 (E_RNA) where: Base-Base interactions energy: -446.642 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.001 local terms energy: -170.136016 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -593.437118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.850921 (E_RNA) where: Base-Base interactions energy: -445.683 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.002 local terms energy: -148.165314 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -581.954774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.954774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247318 (E_RNA) where: Base-Base interactions energy: -422.578 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.003 local terms energy: -159.666533 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.552 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: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -581.173844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.342142 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.025 local terms energy: -149.677954 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -523.047615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.047615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.722899 (E_RNA) where: Base-Base interactions energy: -393.986 where: short stacking energy: -145.148 Base-Backbone interact. energy: -0.106 local terms energy: -129.631506 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -36.973 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -558.523570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.523570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984197 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.000 local terms energy: -151.713925 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -47.208 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: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -502.639778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.639778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.924545 (E_RNA) where: Base-Base interactions energy: -370.575 where: short stacking energy: -135.942 Base-Backbone interact. energy: -0.973 local terms energy: -133.375948 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -505.099937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.099937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.843152 (E_RNA) where: Base-Base interactions energy: -378.958 where: short stacking energy: -132.190 Base-Backbone interact. energy: 1.429 local terms energy: -128.314204 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -467.123750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.123750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.196120 (E_RNA) where: Base-Base interactions energy: -354.556 where: short stacking energy: -124.180 Base-Backbone interact. energy: 1.604 local terms energy: -116.244213 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -605.470773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.470773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.967727 (E_RNA) where: Base-Base interactions energy: -449.591 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.000 local terms energy: -156.376230 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -51.464 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -596.625004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.795808 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.331 local terms energy: -162.151567 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -51.129 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: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -598.136124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.136124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.400458 (E_RNA) where: Base-Base interactions energy: -434.814 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.002 local terms energy: -164.126378 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -590.013634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.013634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.232083 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.041 local terms energy: -150.688709 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -581.103318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.103318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.278165 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.041 local terms energy: -152.870583 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -567.064113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.064113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237465 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.001 local terms energy: -143.680540 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -520.934788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.934788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.990665 (E_RNA) where: Base-Base interactions energy: -383.769 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.505 local terms energy: -137.715803 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -512.215639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.547366 (E_RNA) where: Base-Base interactions energy: -392.801 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.407 local terms energy: -127.338777 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 8.332 (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: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -500.424462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.424462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.769004 (E_RNA) where: Base-Base interactions energy: -373.637 where: short stacking energy: -131.305 Base-Backbone interact. energy: 0.024 local terms energy: -128.156023 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -480.887081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.887081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.013026 (E_RNA) where: Base-Base interactions energy: -355.795 where: short stacking energy: -118.460 Base-Backbone interact. energy: 10.691 local terms energy: -136.908376 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -612.708159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.708159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.912908 (E_RNA) where: Base-Base interactions energy: -444.614 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.000 local terms energy: -168.298594 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -47.121 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: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -598.208903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.208903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.414947 (E_RNA) where: Base-Base interactions energy: -435.873 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.004 local terms energy: -162.586100 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -586.240163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.240163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.457619 (E_RNA) where: Base-Base interactions energy: -432.861 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.163 local terms energy: -153.433413 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.852 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: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -593.162228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.162228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481956 (E_RNA) where: Base-Base interactions energy: -438.616 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.001 local terms energy: -154.938605 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -578.053048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.053048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185802 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.048 local terms energy: -152.352829 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -566.564388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.564388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125185 (E_RNA) where: Base-Base interactions energy: -423.295 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.004 local terms energy: -143.825933 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -502.701522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.701522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.700048 (E_RNA) where: Base-Base interactions energy: -367.963 where: short stacking energy: -132.483 Base-Backbone interact. energy: 0.603 local terms energy: -136.339632 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -528.176341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.176341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.604985 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -149.297 Base-Backbone interact. energy: -0.035 local terms energy: -136.526475 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 4.429 (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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -502.248727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.248727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.143687 (E_RNA) where: Base-Base interactions energy: -386.893 where: short stacking energy: -141.130 Base-Backbone interact. energy: -0.551 local terms energy: -115.700290 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -464.641041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.641041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.381051 (E_RNA) where: Base-Base interactions energy: -359.438 where: short stacking energy: -133.015 Base-Backbone interact. energy: 2.562 local terms energy: -117.505893 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 9.740 (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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -604.651238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.651238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.846147 (E_RNA) where: Base-Base interactions energy: -450.757 where: short stacking energy: -172.003 Base-Backbone interact. energy: -0.083 local terms energy: -154.005727 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -602.119337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.119337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.303059 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.001 local terms energy: -165.528954 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -47.687 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: 117 Temperature: 1.000000 Total energy: -597.224451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.224451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.868662 (E_RNA) where: Base-Base interactions energy: -441.292 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.001 local terms energy: -157.053400 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -584.293607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.293607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.624744 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.199 local terms energy: -150.131351 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.470 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: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -586.843660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.142681 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -162.435 Base-Backbone interact. energy: -0.080 local terms energy: -161.780616 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -562.468705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.468705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.237107 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.002 local terms energy: -143.750731 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -47.280 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: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -512.272111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.272111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.479249 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -145.406 Base-Backbone interact. energy: 0.248 local terms energy: -125.728257 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -512.699911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.699911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.448004 (E_RNA) where: Base-Base interactions energy: -381.382 where: short stacking energy: -137.495 Base-Backbone interact. energy: 0.115 local terms energy: -132.181382 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -497.354732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.354732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.579495 (E_RNA) where: Base-Base interactions energy: -374.564 where: short stacking energy: -135.175 Base-Backbone interact. energy: 2.489 local terms energy: -130.504578 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 5.225 (S_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: 117 Temperature: 1.350000 Total energy: -493.919182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.919182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.020249 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -131.138 Base-Backbone interact. energy: -0.144 local terms energy: -123.568620 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -604.821298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.821298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.989381 (E_RNA) where: Base-Base interactions energy: -447.611 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.001 local terms energy: -157.377407 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.252 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: 118 Temperature: 0.950000 Total energy: -602.248804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372210 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.044 local terms energy: -162.765842 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.615 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: 118 Temperature: 1.000000 Total energy: -597.772074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.772074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.038888 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.156 local terms energy: -160.154282 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -52.272 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: 118 Temperature: 1.050000 Total energy: -579.886509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.886509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.650706 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.001 local terms energy: -154.778258 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -577.476525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.476525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.133222 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.001 local terms energy: -144.096242 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -577.504803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.504803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.946324 (E_RNA) where: Base-Base interactions energy: -425.386 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.008 local terms energy: -153.058269 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -500.877298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.877298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.935806 (E_RNA) where: Base-Base interactions energy: -372.498 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.733 local terms energy: -129.704242 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -510.654465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.654465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.150730 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -135.186 Base-Backbone interact. energy: -0.107 local terms energy: -118.541053 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -492.329010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.329010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.089357 (E_RNA) where: Base-Base interactions energy: -361.767 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.524 local terms energy: -134.797963 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -499.623654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.623654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.260197 (E_RNA) where: Base-Base interactions energy: -376.433 where: short stacking energy: -140.004 Base-Backbone interact. energy: 1.263 local terms energy: -129.089952 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -605.760375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.760375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.265477 (E_RNA) where: Base-Base interactions energy: -441.218 where: short stacking energy: -168.003 Base-Backbone interact. energy: -0.001 local terms energy: -166.525411 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -604.510938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.562172 (E_RNA) where: Base-Base interactions energy: -449.961 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.003 local terms energy: -154.598499 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -50.610 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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -598.042572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.042572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.194261 (E_RNA) where: Base-Base interactions energy: -441.502 where: short stacking energy: -164.424 Base-Backbone interact. energy: 0.795 local terms energy: -157.487211 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -51.993 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: 119 Temperature: 1.050000 Total energy: -590.163856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293761 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.051 local terms energy: -157.259311 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.744 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -570.328130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.328130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.503068 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.001 local terms energy: -141.348784 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -574.117555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.117555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781089 (E_RNA) where: Base-Base interactions energy: -428.260 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.001 local terms energy: -146.648865 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -514.959954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.959954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.912952 (E_RNA) where: Base-Base interactions energy: -378.547 where: short stacking energy: -134.196 Base-Backbone interact. energy: -0.910 local terms energy: -137.716450 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -514.755378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.755378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.388670 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -139.128 Base-Backbone interact. energy: 0.178 local terms energy: -124.735692 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -515.525205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.525205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.683745 (E_RNA) where: Base-Base interactions energy: -384.190 where: short stacking energy: -133.289 Base-Backbone interact. energy: -0.305 local terms energy: -135.188604 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -484.317694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.317694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.999505 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -127.939 Base-Backbone interact. energy: 0.269 local terms energy: -125.057751 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -599.401088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.401088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.506625 (E_RNA) where: Base-Base interactions energy: -432.548 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.003 local terms energy: -167.587494 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -598.675122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.675122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.857799 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.230 local terms energy: -164.773386 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -49.187 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: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -592.293707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461087 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.000 local terms energy: -159.238313 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -49.796 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: 120 Temperature: 1.050000 Total energy: -592.323686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.323686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.576413 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.003 local terms energy: -163.025199 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -580.364796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.636359 (E_RNA) where: Base-Base interactions energy: -426.427 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.041 local terms energy: -154.168180 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -571.919176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.919176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.409045 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.239 local terms energy: -151.472230 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -508.642849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.642849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.064695 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.217 local terms energy: -127.125419 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -483.052980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.052980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.896283 (E_RNA) where: Base-Base interactions energy: -356.330 where: short stacking energy: -128.531 Base-Backbone interact. energy: -0.542 local terms energy: -128.024258 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -35.216 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -487.982241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.982241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.403428 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -130.219 Base-Backbone interact. energy: -2.190 local terms energy: -116.653967 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -38.454 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: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -476.431529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.431529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.350042 (E_RNA) where: Base-Base interactions energy: -355.348 where: short stacking energy: -125.639 Base-Backbone interact. energy: 1.372 local terms energy: -126.374855 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -610.404955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.404955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.595559 (E_RNA) where: Base-Base interactions energy: -450.377 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.279 local terms energy: -159.938761 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -596.596796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.596796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.446723 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.127 local terms energy: -160.177625 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -51.634 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -580.542199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.542199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.693053 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -163.599 Base-Backbone interact. energy: 0.004 local terms energy: -146.422353 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -47.069 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -590.463028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.463028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.564315 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.000 local terms energy: -152.706367 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.736 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -586.008985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.008985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.287089 (E_RNA) where: Base-Base interactions energy: -430.378 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.041 local terms energy: -157.061389 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -567.857916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.857916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.347316 (E_RNA) where: Base-Base interactions energy: -429.032 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.003 local terms energy: -139.312882 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -520.338707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.338707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.091668 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -138.407 Base-Backbone interact. energy: 1.521 local terms energy: -138.017906 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -491.531196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.531196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.415136 (E_RNA) where: Base-Base interactions energy: -368.730 where: short stacking energy: -123.480 Base-Backbone interact. energy: -1.223 local terms energy: -125.462383 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -486.655561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.655561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.993996 (E_RNA) where: Base-Base interactions energy: -370.210 where: short stacking energy: -130.534 Base-Backbone interact. energy: 0.841 local terms energy: -117.643209 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -480.143171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.143171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.093504 (E_RNA) where: Base-Base interactions energy: -366.758 where: short stacking energy: -134.185 Base-Backbone interact. energy: 1.910 local terms energy: -117.245264 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -607.832998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.832998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923985 (E_RNA) where: Base-Base interactions energy: -443.923 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.057 local terms energy: -163.943431 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.510 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -603.866714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.866714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.999466 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.000 local terms energy: -160.148759 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -584.820831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.820831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.314454 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.001 local terms energy: -158.674866 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -584.932901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.035465 (E_RNA) where: Base-Base interactions energy: -429.930 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.245 local terms energy: -154.860461 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.960 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: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -577.108436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.108436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416530 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.007 local terms energy: -151.272246 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -49.696 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -566.803811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.803811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.970559 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.013 local terms energy: -143.284228 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -536.373341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.373341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.646110 (E_RNA) where: Base-Base interactions energy: -388.167 where: short stacking energy: -140.304 Base-Backbone interact. energy: -1.153 local terms energy: -149.326562 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -501.424707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.424707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.007921 (E_RNA) where: Base-Base interactions energy: -377.039 where: short stacking energy: -142.477 Base-Backbone interact. energy: 1.595 local terms energy: -129.615163 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -474.942233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.942233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.089460 (E_RNA) where: Base-Base interactions energy: -358.636 where: short stacking energy: -132.559 Base-Backbone interact. energy: 2.144 local terms energy: -122.596700 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -454.157413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.157413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.226797 (E_RNA) where: Base-Base interactions energy: -346.308 where: short stacking energy: -127.470 Base-Backbone interact. energy: -0.202 local terms energy: -114.111674 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -600.959424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126835 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.002 local terms energy: -163.630193 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.684 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: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -600.020190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.407111 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.156 local terms energy: -162.240240 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -588.417826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.417826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.684503 (E_RNA) where: Base-Base interactions energy: -432.289 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.320 local terms energy: -156.075841 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -49.816 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: 123 Temperature: 1.050000 Total energy: -589.436894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.436894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047161 (E_RNA) where: Base-Base interactions energy: -431.295 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.124 local terms energy: -158.628268 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -570.537942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275370 (E_RNA) where: Base-Base interactions energy: -421.592 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.007 local terms energy: -149.676578 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -49.013 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: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -560.900569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.900569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.176802 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.002 local terms energy: -136.134405 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -524.587989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.587989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.049555 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -140.511 Base-Backbone interact. energy: 0.098 local terms energy: -128.649883 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -40.285 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: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -512.349499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.349499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.171034 (E_RNA) where: Base-Base interactions energy: -376.924 where: short stacking energy: -138.616 Base-Backbone interact. energy: 2.652 local terms energy: -139.899358 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -487.538888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.538888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.624774 (E_RNA) where: Base-Base interactions energy: -368.495 where: short stacking energy: -129.289 Base-Backbone interact. energy: -0.766 local terms energy: -120.363339 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -459.367487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.367487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.847628 (E_RNA) where: Base-Base interactions energy: -348.151 where: short stacking energy: -124.431 Base-Backbone interact. energy: 1.041 local terms energy: -114.737625 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -34.399 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: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -599.478445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.478445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.654019 (E_RNA) where: Base-Base interactions energy: -439.369 where: short stacking energy: -172.581 Base-Backbone interact. energy: -1.118 local terms energy: -159.167484 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -598.822236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.822236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.010182 (E_RNA) where: Base-Base interactions energy: -445.430 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.001 local terms energy: -153.580100 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.168 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: 124 Temperature: 1.000000 Total energy: -605.523651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.523651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.311241 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.000 local terms energy: -166.477082 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -594.822289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.822289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.157139 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.290 local terms energy: -168.472832 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.813 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: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -577.798562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.798562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234746 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.008 local terms energy: -156.219596 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.740 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: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -567.681418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.681418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.216452 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.170 local terms energy: -155.047099 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -530.441942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.441942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.302143 (E_RNA) where: Base-Base interactions energy: -397.381 where: short stacking energy: -141.401 Base-Backbone interact. energy: 1.807 local terms energy: -142.728013 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 7.860 (S_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: 124 Temperature: 1.250000 Total energy: -498.404233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.404233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.622801 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.492 local terms energy: -120.271185 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -482.224856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.224856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.239801 (E_RNA) where: Base-Base interactions energy: -362.172 where: short stacking energy: -138.578 Base-Backbone interact. energy: 0.324 local terms energy: -124.789653 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -507.945298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.945298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.671806 (E_RNA) where: Base-Base interactions energy: -376.930 where: short stacking energy: -141.247 Base-Backbone interact. energy: 2.453 local terms energy: -136.193978 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -601.151444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.151444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.763447 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.002 local terms energy: -165.327263 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -602.477089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.632016 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.004 local terms energy: -167.442092 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -602.239261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.239261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377651 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.001 local terms energy: -161.433957 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -591.025661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.025661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.189824 (E_RNA) where: Base-Base interactions energy: -432.467 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.042 local terms energy: -158.680769 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -50.326 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: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -582.899431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.899431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051735 (E_RNA) where: Base-Base interactions energy: -439.652 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.001 local terms energy: -143.865417 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -574.528121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.528121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.938525 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.241 local terms energy: -151.883912 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -50.968 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: 125 Temperature: 1.200000 Total energy: -529.792117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.792117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.138141 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -135.525 Base-Backbone interact. energy: -0.418 local terms energy: -142.936965 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -40.018 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: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -493.295700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.295700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.651712 (E_RNA) where: Base-Base interactions energy: -364.156 where: short stacking energy: -131.153 Base-Backbone interact. energy: 0.918 local terms energy: -134.556865 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -487.811718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.811718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.539761 (E_RNA) where: Base-Base interactions energy: -368.921 where: short stacking energy: -134.230 Base-Backbone interact. energy: 0.762 local terms energy: -121.379850 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -491.214375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.214375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.391615 (E_RNA) where: Base-Base interactions energy: -369.491 where: short stacking energy: -143.393 Base-Backbone interact. energy: 0.076 local terms energy: -122.976505 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -605.885485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.885485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.090659 (E_RNA) where: Base-Base interactions energy: -444.565 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.003 local terms energy: -161.523165 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -51.206 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -598.609225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.609225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.720957 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.064 local terms energy: -161.312561 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -49.377 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: 126 Temperature: 1.000000 Total energy: -598.136280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.136280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241904 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.007 local terms energy: -161.655738 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -592.859661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.859661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.129910 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.001 local terms energy: -155.906954 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -48.261 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: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -594.118183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.118183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593232 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.258 local terms energy: -159.686682 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -569.308407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.308407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.554559 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.045 local terms energy: -150.106709 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -47.319 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: 126 Temperature: 1.200000 Total energy: -523.700544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.700544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.600472 (E_RNA) where: Base-Base interactions energy: -394.022 where: short stacking energy: -146.847 Base-Backbone interact. energy: 1.297 local terms energy: -135.875501 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -490.721305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.721305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.400196 (E_RNA) where: Base-Base interactions energy: -357.716 where: short stacking energy: -126.859 Base-Backbone interact. energy: 0.984 local terms energy: -136.668441 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -490.258588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.258588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.793954 (E_RNA) where: Base-Base interactions energy: -374.396 where: short stacking energy: -136.279 Base-Backbone interact. energy: -0.770 local terms energy: -116.627300 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -490.025462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.025462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.296570 (E_RNA) where: Base-Base interactions energy: -372.733 where: short stacking energy: -132.756 Base-Backbone interact. energy: -0.397 local terms energy: -118.166953 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -36.874 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -606.515935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.837335 (E_RNA) where: Base-Base interactions energy: -436.242 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.001 local terms energy: -170.594040 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.458 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -600.426444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.426444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.787670 (E_RNA) where: Base-Base interactions energy: -439.907 where: short stacking energy: -171.663 Base-Backbone interact. energy: -0.003 local terms energy: -160.877812 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -49.926 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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -591.042169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.042169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277651 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.847 local terms energy: -163.730768 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -582.955672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.955672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461092 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.000 local terms energy: -155.703941 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -587.015637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.015637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.281323 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.001 local terms energy: -161.305373 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -506.573425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.573425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305668 (E_RNA) where: Base-Base interactions energy: -390.430 where: short stacking energy: -141.538 Base-Backbone interact. energy: 0.869 local terms energy: -123.744771 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -567.202795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.202795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.929597 (E_RNA) where: Base-Base interactions energy: -420.091 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.002 local terms energy: -147.835936 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.186 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: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -501.760593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.760593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.105039 (E_RNA) where: Base-Base interactions energy: -362.770 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.138 local terms energy: -141.197381 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -479.594983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.594983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.565949 (E_RNA) where: Base-Base interactions energy: -359.257 where: short stacking energy: -137.080 Base-Backbone interact. energy: 0.479 local terms energy: -121.787544 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -457.094894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.094894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.749334 (E_RNA) where: Base-Base interactions energy: -340.260 where: short stacking energy: -125.979 Base-Backbone interact. energy: -0.730 local terms energy: -122.759265 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -606.664982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.664982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.767157 (E_RNA) where: Base-Base interactions energy: -444.517 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.004 local terms energy: -162.246922 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -48.842 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: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -605.648679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.648679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.816015 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.003 local terms energy: -167.109108 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -598.463410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.463410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.617050 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.122 local terms energy: -158.338991 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -587.552140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.622204 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.002 local terms energy: -156.119346 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.012 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: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -583.357151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.357151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.385083 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.240 local terms energy: -147.227610 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -534.596293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.596293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.572231 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.669 local terms energy: -139.258367 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -574.618795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.618795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.719809 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.042 local terms energy: -143.376632 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -492.423750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.423750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.521192 (E_RNA) where: Base-Base interactions energy: -375.647 where: short stacking energy: -142.124 Base-Backbone interact. energy: 1.963 local terms energy: -120.836722 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -479.332363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.332363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.160426 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -128.985 Base-Backbone interact. energy: -0.024 local terms energy: -114.322980 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -471.027991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.027991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.161597 (E_RNA) where: Base-Base interactions energy: -347.430 where: short stacking energy: -126.491 Base-Backbone interact. energy: 0.425 local terms energy: -125.156153 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -602.575534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.575534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.705377 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.003 local terms energy: -161.157930 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.981 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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.546751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827647 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.003 local terms energy: -161.238564 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.727 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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -594.666892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.666892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.857990 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.002 local terms energy: -161.713156 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -593.475821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.475821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617578 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.027 local terms energy: -164.384747 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -52.241 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -585.992274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.992274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.556424 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.198 local terms energy: -161.154066 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.139 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: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -571.387989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.387989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.842849 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -163.272 Base-Backbone interact. energy: 0.771 local terms energy: -140.325692 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -513.993402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.993402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.899025 (E_RNA) where: Base-Base interactions energy: -379.188 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.481 local terms energy: -137.229881 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -494.586048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.586048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.996785 (E_RNA) where: Base-Base interactions energy: -369.290 where: short stacking energy: -138.259 Base-Backbone interact. energy: 4.050 local terms energy: -131.756399 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -478.864915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.864915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.856189 (E_RNA) where: Base-Base interactions energy: -340.814 where: short stacking energy: -120.904 Base-Backbone interact. energy: -0.333 local terms energy: -140.709825 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -455.494517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.494517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.089292 (E_RNA) where: Base-Base interactions energy: -343.646 where: short stacking energy: -125.911 Base-Backbone interact. energy: -0.510 local terms energy: -115.818376 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -617.013143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.013143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.205697 (E_RNA) where: Base-Base interactions energy: -444.404 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.041 local terms energy: -172.761154 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -51.034 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: 130 Temperature: 0.950000 Total energy: -607.560682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.560682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812262 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.000 local terms energy: -172.102077 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -594.233912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.461849 (E_RNA) where: Base-Base interactions energy: -440.662 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.165 local terms energy: -153.634353 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -47.964 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: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -593.495971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.495971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.864053 (E_RNA) where: Base-Base interactions energy: -435.793 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.000 local terms energy: -158.070608 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.413 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: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -584.898706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.898706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.403829 (E_RNA) where: Base-Base interactions energy: -425.517 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.001 local terms energy: -159.885938 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -571.693714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.693714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.742997 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.001 local terms energy: -148.917616 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -510.408711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.408711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.466705 (E_RNA) where: Base-Base interactions energy: -382.250 where: short stacking energy: -136.650 Base-Backbone interact. energy: 0.589 local terms energy: -130.805350 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -508.506709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.506709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.425044 (E_RNA) where: Base-Base interactions energy: -379.075 where: short stacking energy: -137.465 Base-Backbone interact. energy: 0.810 local terms energy: -131.159956 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -40.172 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: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -477.721330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.721330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.278058 (E_RNA) where: Base-Base interactions energy: -358.938 where: short stacking energy: -122.242 Base-Backbone interact. energy: 5.207 local terms energy: -131.163319 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -462.005030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.005030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.297078 (E_RNA) where: Base-Base interactions energy: -354.257 where: short stacking energy: -127.504 Base-Backbone interact. energy: -1.288 local terms energy: -112.752206 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 6.292 (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: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -616.624596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.624596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.651586 (E_RNA) where: Base-Base interactions energy: -446.696 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.000 local terms energy: -170.043544 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -600.989002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.989002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326534 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.043 local terms energy: -166.112013 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -51.232 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -590.176961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.460698 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.000 local terms energy: -158.603898 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -589.334051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.334051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.571284 (E_RNA) where: Base-Base interactions energy: -434.850 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.000 local terms energy: -154.721579 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -50.188 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: 131 Temperature: 1.100000 Total energy: -587.716150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.716150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.055767 (E_RNA) where: Base-Base interactions energy: -434.728 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.002 local terms energy: -153.326136 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -46.573 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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -582.072066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.072066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.259936 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.124 local terms energy: -150.976089 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -49.633 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: 131 Temperature: 1.200000 Total energy: -514.755270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.755270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.076387 (E_RNA) where: Base-Base interactions energy: -398.315 where: short stacking energy: -143.199 Base-Backbone interact. energy: 7.038 local terms energy: -124.799327 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 1.321 (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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -503.576919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.576919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.836126 (E_RNA) where: Base-Base interactions energy: -372.595 where: short stacking energy: -136.810 Base-Backbone interact. energy: 1.682 local terms energy: -137.922193 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 5.259 (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: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -482.144760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.144760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520844 (E_RNA) where: Base-Base interactions energy: -358.091 where: short stacking energy: -129.290 Base-Backbone interact. energy: -0.449 local terms energy: -126.964478 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 2.376 (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: 131 Temperature: 1.350000 Total energy: -458.246770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.246770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.429815 (E_RNA) where: Base-Base interactions energy: -346.965 where: short stacking energy: -130.542 Base-Backbone interact. energy: -0.127 local terms energy: -115.338304 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -606.204626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.204626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.307464 (E_RNA) where: Base-Base interactions energy: -445.202 where: short stacking energy: -171.580 Base-Backbone interact. energy: -0.226 local terms energy: -160.879385 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.898 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: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -599.669858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748718 (E_RNA) where: Base-Base interactions energy: -441.476 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.001 local terms energy: -159.206940 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -592.838690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.838690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.127501 (E_RNA) where: Base-Base interactions energy: -442.107 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.041 local terms energy: -150.978646 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -603.507954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.507954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.571100 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.003 local terms energy: -161.016805 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -50.997 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -566.189737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.189737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832672 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -153.286 Base-Backbone interact. energy: -0.239 local terms energy: -152.749218 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -44.995 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -576.840969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.468250 (E_RNA) where: Base-Base interactions energy: -425.153 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.122 local terms energy: -152.192797 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -546.206411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.206411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773935 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.591 local terms energy: -141.052215 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -43.373 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: 132 Temperature: 1.250000 Total energy: -473.440971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.440971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.510565 (E_RNA) where: Base-Base interactions energy: -344.317 where: short stacking energy: -117.798 Base-Backbone interact. energy: 4.166 local terms energy: -135.359867 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 2.070 (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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -482.785574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.785574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.185644 (E_RNA) where: Base-Base interactions energy: -355.086 where: short stacking energy: -131.364 Base-Backbone interact. energy: -0.338 local terms energy: -130.761992 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -467.919249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.919249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.809380 (E_RNA) where: Base-Base interactions energy: -349.187 where: short stacking energy: -125.872 Base-Backbone interact. energy: 0.565 local terms energy: -125.186846 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -608.449791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.449791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.710512 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.000 local terms energy: -168.103195 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -49.671 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: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -605.483970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.483970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.846827 (E_RNA) where: Base-Base interactions energy: -445.510 where: short stacking energy: -169.796 Base-Backbone interact. energy: -0.003 local terms energy: -160.333931 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -600.533424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.533424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736556 (E_RNA) where: Base-Base interactions energy: -439.028 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.047 local terms energy: -161.661466 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -597.417237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627540 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.280 local terms energy: -161.851615 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -587.640491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.640491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817960 (E_RNA) where: Base-Base interactions energy: -435.691 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.001 local terms energy: -152.125944 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.905 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -584.640024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.640024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.055726 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.016 local terms energy: -163.588933 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -543.862691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.862691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.613983 (E_RNA) where: Base-Base interactions energy: -397.958 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.126 local terms energy: -146.530579 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -507.605627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.605627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.508150 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -141.719 Base-Backbone interact. energy: 0.053 local terms energy: -135.222448 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 2.903 (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: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -497.845446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.845446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.619499 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.612 local terms energy: -126.748903 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -461.588977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.588977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.352775 (E_RNA) where: Base-Base interactions energy: -346.187 where: short stacking energy: -125.179 Base-Backbone interact. energy: -0.049 local terms energy: -119.116421 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -612.318111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.318111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.581230 (E_RNA) where: Base-Base interactions energy: -448.200 where: short stacking energy: -169.336 Base-Backbone interact. energy: 0.265 local terms energy: -164.646873 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -50.457 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: 134 Temperature: 0.950000 Total energy: -601.422409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.422409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.929414 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.001 local terms energy: -163.792699 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -594.756734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.756734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.868286 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.000 local terms energy: -162.759325 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -593.566218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.050212 (E_RNA) where: Base-Base interactions energy: -436.276 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.430 local terms energy: -157.344322 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -573.865165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.124537 (E_RNA) where: Base-Base interactions energy: -423.374 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.016 local terms energy: -150.733633 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -574.165012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.165012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580121 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.003 local terms energy: -148.201045 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -47.711 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -531.281848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.281848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.021480 (E_RNA) where: Base-Base interactions energy: -392.597 where: short stacking energy: -143.407 Base-Backbone interact. energy: -1.250 local terms energy: -138.173977 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -502.291260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.291260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.432542 (E_RNA) where: Base-Base interactions energy: -374.300 where: short stacking energy: -135.915 Base-Backbone interact. energy: 1.920 local terms energy: -131.052955 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -483.882810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.882810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.884800 (E_RNA) where: Base-Base interactions energy: -353.022 where: short stacking energy: -130.697 Base-Backbone interact. energy: -0.178 local terms energy: -134.685356 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -473.020996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.020996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.761305 (E_RNA) where: Base-Base interactions energy: -360.773 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.293 local terms energy: -114.627874 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -608.529569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.529569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.599785 (E_RNA) where: Base-Base interactions energy: -437.915 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.001 local terms energy: -170.683865 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -50.898 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: 135 Temperature: 0.950000 Total energy: -614.747531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.747531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.011103 (E_RNA) where: Base-Base interactions energy: -448.170 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.003 local terms energy: -166.838304 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.836 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: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -594.561997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.728486 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.001 local terms energy: -164.781057 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -583.805843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.101305 (E_RNA) where: Base-Base interactions energy: -432.456 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.004 local terms energy: -151.640511 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -47.684 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: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -580.504171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.504171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885149 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.125 local terms energy: -152.417858 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -592.528733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.528733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.735864 (E_RNA) where: Base-Base interactions energy: -447.374 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.005 local terms energy: -145.356822 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -48.723 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: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -514.203409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.203409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.544067 (E_RNA) where: Base-Base interactions energy: -384.459 where: short stacking energy: -138.001 Base-Backbone interact. energy: -1.501 local terms energy: -129.584086 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -506.707355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.707355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.260451 (E_RNA) where: Base-Base interactions energy: -381.678 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.494 local terms energy: -127.088720 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -513.714652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.714652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.252559 (E_RNA) where: Base-Base interactions energy: -387.650 where: short stacking energy: -144.290 Base-Backbone interact. energy: 2.977 local terms energy: -129.579713 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -40.950 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: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -472.594792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.594792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.462563 (E_RNA) where: Base-Base interactions energy: -348.846 where: short stacking energy: -134.061 Base-Backbone interact. energy: -0.772 local terms energy: -124.974046 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -610.045519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.045519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.506017 (E_RNA) where: Base-Base interactions energy: -448.741 where: short stacking energy: -172.883 Base-Backbone interact. energy: -0.001 local terms energy: -161.764172 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -52.062 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: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -606.072705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.072705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.226656 (E_RNA) where: Base-Base interactions energy: -442.301 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.052 local terms energy: -163.873792 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -50.821 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: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -598.174176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.174176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.463730 (E_RNA) where: Base-Base interactions energy: -441.125 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.044 local terms energy: -157.294372 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -50.729 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: 136 Temperature: 1.050000 Total energy: -594.445714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.445714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.586168 (E_RNA) where: Base-Base interactions energy: -444.604 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.007 local terms energy: -150.284577 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -581.501335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.501335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763380 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.001 local terms energy: -152.036945 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.948 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: 136 Temperature: 1.150000 Total energy: -576.065093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260325 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.042 local terms energy: -147.349675 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -527.066447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.066447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830627 (E_RNA) where: Base-Base interactions energy: -402.804 where: short stacking energy: -142.530 Base-Backbone interact. energy: 2.881 local terms energy: -127.907669 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -492.631966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.631966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.309149 (E_RNA) where: Base-Base interactions energy: -365.044 where: short stacking energy: -129.966 Base-Backbone interact. energy: -1.364 local terms energy: -126.901118 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -485.305099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.305099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.331719 (E_RNA) where: Base-Base interactions energy: -375.443 where: short stacking energy: -133.043 Base-Backbone interact. energy: 2.793 local terms energy: -114.334442 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 1.027 (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: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -497.853078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.853078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.943887 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -138.491 Base-Backbone interact. energy: 0.755 local terms energy: -120.528407 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -607.869436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.869436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.247596 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.041 local terms energy: -170.698211 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -595.798477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.798477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113559 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.082 local terms energy: -162.965730 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -602.638058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.638058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.817876 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.123 local terms energy: -160.703397 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.758 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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -588.276472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.276472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658185 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -163.199 Base-Backbone interact. energy: -1.161 local terms energy: -155.076583 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -569.642669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.642669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.955039 (E_RNA) where: Base-Base interactions energy: -413.454 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.015 local terms energy: -156.486651 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -571.587753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.587753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051058 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.000 local terms energy: -151.887958 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -540.981808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.981808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.419830 (E_RNA) where: Base-Base interactions energy: -410.944 where: short stacking energy: -152.629 Base-Backbone interact. energy: 1.337 local terms energy: -131.812174 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -501.548327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.548327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.779862 (E_RNA) where: Base-Base interactions energy: -369.816 where: short stacking energy: -134.085 Base-Backbone interact. energy: 0.643 local terms energy: -134.606858 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 2.232 (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: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -476.056609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.056609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.898212 (E_RNA) where: Base-Base interactions energy: -363.425 where: short stacking energy: -133.461 Base-Backbone interact. energy: 0.108 local terms energy: -118.581592 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -487.472894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.472894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.618571 (E_RNA) where: Base-Base interactions energy: -374.295 where: short stacking energy: -139.052 Base-Backbone interact. energy: 3.261 local terms energy: -117.584456 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -609.761504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.761504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.932905 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.001 local terms energy: -167.332878 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.794 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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -606.598202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.598202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.801651 (E_RNA) where: Base-Base interactions energy: -444.234 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.239 local terms energy: -164.977422 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -594.833967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.833967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.189195 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -170.966 Base-Backbone interact. energy: -0.753 local terms energy: -159.245316 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -594.301897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.301897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442437 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.280 local terms energy: -156.500564 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.527 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -582.581085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875537 (E_RNA) where: Base-Base interactions energy: -416.865 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.009 local terms energy: -166.357439 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -574.762958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.762958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164899 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.012 local terms energy: -153.849145 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -533.783951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.783951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.951786 (E_RNA) where: Base-Base interactions energy: -390.572 where: short stacking energy: -149.486 Base-Backbone interact. energy: 0.913 local terms energy: -145.293728 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -510.870133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.870133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.536506 (E_RNA) where: Base-Base interactions energy: -377.778 where: short stacking energy: -146.078 Base-Backbone interact. energy: -1.519 local terms energy: -133.238815 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -527.596875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.596875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.485708 (E_RNA) where: Base-Base interactions energy: -392.226 where: short stacking energy: -146.780 Base-Backbone interact. energy: 1.320 local terms energy: -137.580265 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -467.335432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.335432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.675588 (E_RNA) where: Base-Base interactions energy: -341.804 where: short stacking energy: -120.761 Base-Backbone interact. energy: 0.598 local terms energy: -128.469779 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.331795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.331795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.445354 (E_RNA) where: Base-Base interactions energy: -445.315 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.042 local terms energy: -163.088792 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.500 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -596.038855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.304136 (E_RNA) where: Base-Base interactions energy: -437.748 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.001 local terms energy: -158.555813 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -51.602 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -591.350626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.350626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.594408 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.001 local terms energy: -156.954826 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -577.467407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.467407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.676403 (E_RNA) where: Base-Base interactions energy: -432.841 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.157 local terms energy: -145.049542 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -596.539785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.539785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072657 (E_RNA) where: Base-Base interactions energy: -438.868 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.211 local terms energy: -157.993622 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.886 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -564.150355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.150355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.815902 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.002 local terms energy: -137.241101 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -49.801 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -545.273300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.273300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049195 (E_RNA) where: Base-Base interactions energy: -405.654 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.889 local terms energy: -139.505620 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -42.253 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: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -517.415047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.415047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.702733 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -137.006 Base-Backbone interact. energy: 2.450 local terms energy: -141.211956 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -485.594473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.594473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.181890 (E_RNA) where: Base-Base interactions energy: -361.332 where: short stacking energy: -123.045 Base-Backbone interact. energy: -1.320 local terms energy: -126.529559 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -465.523155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.523155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.587505 (E_RNA) where: Base-Base interactions energy: -338.962 where: short stacking energy: -111.706 Base-Backbone interact. energy: 0.368 local terms energy: -128.993610 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -604.289797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.289797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421266 (E_RNA) where: Base-Base interactions energy: -437.029 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.001 local terms energy: -167.657359 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -598.107841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.107841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829892 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.001 local terms energy: -165.824333 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -589.267099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.267099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390095 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.004 local terms energy: -157.432227 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -596.694271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.694271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821787 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.001 local terms energy: -158.042584 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -580.071957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.071957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.361060 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.209 local terms energy: -156.057007 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -570.575766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.575766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.964758 (E_RNA) where: Base-Base interactions energy: -424.283 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.608 local terms energy: -146.073209 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -542.003241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.725977 (E_RNA) where: Base-Base interactions energy: -417.509 where: short stacking energy: -155.457 Base-Backbone interact. energy: 1.484 local terms energy: -127.700861 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -529.788862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.788862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.536303 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.245 local terms energy: -138.295659 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -36.522 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: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -484.288621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.288621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.181451 (E_RNA) where: Base-Base interactions energy: -366.468 where: short stacking energy: -124.775 Base-Backbone interact. energy: 0.629 local terms energy: -120.343025 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -467.149077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.149077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.273569 (E_RNA) where: Base-Base interactions energy: -346.888 where: short stacking energy: -124.320 Base-Backbone interact. energy: 2.348 local terms energy: -124.734270 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -597.076089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.076089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.207660 (E_RNA) where: Base-Base interactions energy: -434.622 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.587 local terms energy: -162.836674 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -607.307824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.307824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.489494 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -174.971 Base-Backbone interact. energy: -0.087 local terms energy: -160.899534 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -597.994522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.994522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.287989 (E_RNA) where: Base-Base interactions energy: -440.533 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.001 local terms energy: -159.002602 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -595.061432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.061432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.341124 (E_RNA) where: Base-Base interactions energy: -429.141 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.000 local terms energy: -166.199991 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -582.230720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.230720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.302336 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.581 local terms energy: -147.226867 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -579.474884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.474884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072019 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.280 local terms energy: -163.298952 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -535.958933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.958933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500371 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -148.123 Base-Backbone interact. energy: 1.590 local terms energy: -125.379547 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -520.936575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.936575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.175990 (E_RNA) where: Base-Base interactions energy: -387.234 where: short stacking energy: -138.975 Base-Backbone interact. energy: 0.362 local terms energy: -134.304400 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -41.019 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: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -496.815052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.815052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.376514 (E_RNA) where: Base-Base interactions energy: -370.293 where: short stacking energy: -131.821 Base-Backbone interact. energy: 0.741 local terms energy: -129.824584 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -471.533213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.533213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.632357 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -131.413 Base-Backbone interact. energy: 1.037 local terms energy: -115.576001 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -612.103091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.103091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.287749 (E_RNA) where: Base-Base interactions energy: -449.066 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.123 local terms energy: -163.098634 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.224 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -591.826765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.158191 (E_RNA) where: Base-Base interactions energy: -439.878 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.134 local terms energy: -153.725870 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -598.356686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.356686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752803 (E_RNA) where: Base-Base interactions energy: -428.710 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.002 local terms energy: -170.041107 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -588.527108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.527108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.158343 (E_RNA) where: Base-Base interactions energy: -419.941 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.158 local terms energy: -169.059264 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -585.100491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.648228 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.003 local terms energy: -159.709554 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -573.344452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.344452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.653949 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.002 local terms energy: -141.178557 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.309 (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: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -521.802629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.802629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.610662 (E_RNA) where: Base-Base interactions energy: -389.395 where: short stacking energy: -138.927 Base-Backbone interact. energy: -1.339 local terms energy: -131.876120 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -535.569497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.569497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.923763 (E_RNA) where: Base-Base interactions energy: -403.196 where: short stacking energy: -149.127 Base-Backbone interact. energy: -0.136 local terms energy: -133.591161 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -40.778 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: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -495.965305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.965305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.695058 (E_RNA) where: Base-Base interactions energy: -372.575 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.764 local terms energy: -125.356643 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -497.281551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.281551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.462049 (E_RNA) where: Base-Base interactions energy: -362.459 where: short stacking energy: -125.803 Base-Backbone interact. energy: 1.368 local terms energy: -141.371816 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -607.801900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.801900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.031016 (E_RNA) where: Base-Base interactions energy: -446.860 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.010 local terms energy: -161.160910 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -603.273002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.273002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.574532 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.502 local terms energy: -165.223852 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -48.727 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: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -583.485589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.485589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.890806 (E_RNA) where: Base-Base interactions energy: -436.995 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.002 local terms energy: -147.808995 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -584.219267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.219267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.512673 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.041 local terms energy: -155.755896 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -48.120 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: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -591.290824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.290824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483174 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.253 local terms energy: -162.372435 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -578.804409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.804409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.221552 (E_RNA) where: Base-Base interactions energy: -426.402 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.003 local terms energy: -152.816124 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -48.974 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: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -531.661283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.661283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.637455 (E_RNA) where: Base-Base interactions energy: -392.296 where: short stacking energy: -145.993 Base-Backbone interact. energy: -0.168 local terms energy: -141.174167 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 1.976 (S_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: 143 Temperature: 1.250000 Total energy: -543.854598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.854598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.524784 (E_RNA) where: Base-Base interactions energy: -406.903 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.374 local terms energy: -137.247194 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -508.891141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.891141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.455579 (E_RNA) where: Base-Base interactions energy: -375.658 where: short stacking energy: -138.383 Base-Backbone interact. energy: 1.496 local terms energy: -136.293514 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -476.722465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.722465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.667030 (E_RNA) where: Base-Base interactions energy: -349.924 where: short stacking energy: -126.724 Base-Backbone interact. energy: 0.526 local terms energy: -132.268942 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -623.866630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.866630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.152987 (E_RNA) where: Base-Base interactions energy: -449.240 where: short stacking energy: -173.336 Base-Backbone interact. energy: -0.239 local terms energy: -174.674365 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -53.812 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -609.241329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.241329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.287217 (E_RNA) where: Base-Base interactions energy: -443.890 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.042 local terms energy: -165.355495 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -598.373217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.373217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.564818 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.000 local terms energy: -161.789047 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.150 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: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -591.763825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.763825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.522070 (E_RNA) where: Base-Base interactions energy: -438.004 where: short stacking energy: -169.147 Base-Backbone interact. energy: -0.006 local terms energy: -154.512577 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -48.738 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: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -595.029501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.029501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.147832 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -172.295 Base-Backbone interact. energy: -0.000 local terms energy: -159.209746 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -577.983399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.983399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671111 (E_RNA) where: Base-Base interactions energy: -425.927 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.005 local terms energy: -152.845646 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -526.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.930638 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -149.214 Base-Backbone interact. energy: -0.845 local terms energy: -133.109100 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -38.477 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: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -534.706928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.706928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.517362 (E_RNA) where: Base-Base interactions energy: -400.990 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.491 local terms energy: -134.035881 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -481.351376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.351376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.233674 (E_RNA) where: Base-Base interactions energy: -368.757 where: short stacking energy: -127.234 Base-Backbone interact. energy: 1.311 local terms energy: -119.787963 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 5.882 (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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -506.939932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.939932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.771846 (E_RNA) where: Base-Base interactions energy: -376.846 where: short stacking energy: -133.111 Base-Backbone interact. energy: 0.231 local terms energy: -132.156353 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -607.588613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.588613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.891953 (E_RNA) where: Base-Base interactions energy: -439.159 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.002 local terms energy: -168.731520 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -606.411719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.411719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.676678 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.000 local terms energy: -167.565337 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -592.250929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.250929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.355313 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.051 local terms energy: -157.707787 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -593.567755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241430 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.004 local terms energy: -158.960521 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -576.392216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.392216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.534843 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.283 local terms energy: -147.348011 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -559.594793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.594793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.639796 (E_RNA) where: Base-Base interactions energy: -412.219 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.001 local terms energy: -149.972523 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -523.750221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.750221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.318178 (E_RNA) where: Base-Base interactions energy: -397.602 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.144 local terms energy: -126.571439 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -41.693 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -539.928187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.928187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.365165 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.436 local terms energy: -125.538354 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -486.758419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.758419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.943378 (E_RNA) where: Base-Base interactions energy: -373.189 where: short stacking energy: -138.015 Base-Backbone interact. energy: -1.097 local terms energy: -116.657770 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -497.075181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.075181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.009617 (E_RNA) where: Base-Base interactions energy: -369.744 where: short stacking energy: -141.443 Base-Backbone interact. energy: 1.492 local terms energy: -129.757855 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -37.693 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: 146 Temperature: 0.900000 Total energy: -614.717171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.717171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.833423 (E_RNA) where: Base-Base interactions energy: -446.718 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.001 local terms energy: -168.114976 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -51.613 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -608.156427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.156427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.507679 (E_RNA) where: Base-Base interactions energy: -440.997 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.041 local terms energy: -167.469923 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -50.381 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: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -596.832114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.832114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.287160 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.002 local terms energy: -157.725653 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -51.600 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: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -592.129131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.129131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401608 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.004 local terms energy: -160.104983 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -50.687 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: 146 Temperature: 1.100000 Total energy: -580.024775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.024775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.209913 (E_RNA) where: Base-Base interactions energy: -421.583 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.001 local terms energy: -159.042711 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -574.873809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245048 (E_RNA) where: Base-Base interactions energy: -413.903 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.006 local terms energy: -161.515836 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -526.782117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.782117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.534625 (E_RNA) where: Base-Base interactions energy: -385.493 where: short stacking energy: -145.998 Base-Backbone interact. energy: 0.318 local terms energy: -143.358947 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -525.334755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.334755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.429914 (E_RNA) where: Base-Base interactions energy: -383.287 where: short stacking energy: -136.755 Base-Backbone interact. energy: -1.327 local terms energy: -141.815690 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -501.680232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.680232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.324975 (E_RNA) where: Base-Base interactions energy: -378.688 where: short stacking energy: -140.738 Base-Backbone interact. energy: 1.368 local terms energy: -126.214824 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -489.934289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.934289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.123251 (E_RNA) where: Base-Base interactions energy: -374.723 where: short stacking energy: -130.285 Base-Backbone interact. energy: -1.580 local terms energy: -114.819923 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -614.513805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.513805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.738906 (E_RNA) where: Base-Base interactions energy: -441.712 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.000 local terms energy: -173.026947 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -600.504407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.504407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.752165 (E_RNA) where: Base-Base interactions energy: -439.542 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.184 local terms energy: -161.026898 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -51.321 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -592.701478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.378177 (E_RNA) where: Base-Base interactions energy: -436.874 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.003 local terms energy: -156.501704 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -580.570716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.570716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.410162 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.156 local terms energy: -156.256587 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -571.509402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.509402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021725 (E_RNA) where: Base-Base interactions energy: -420.071 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.041 local terms energy: -151.909063 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -578.964902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.964902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.349234 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.001 local terms energy: -158.934363 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -50.691 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: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -539.725956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.725956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.143287 (E_RNA) where: Base-Base interactions energy: -407.034 where: short stacking energy: -146.885 Base-Backbone interact. energy: 3.185 local terms energy: -136.293755 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -38.192 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -540.492261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.492261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.311815 (E_RNA) where: Base-Base interactions energy: -404.288 where: short stacking energy: -147.683 Base-Backbone interact. energy: 5.351 local terms energy: -143.375049 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -516.921571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.921571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.508793 (E_RNA) where: Base-Base interactions energy: -371.222 where: short stacking energy: -135.620 Base-Backbone interact. energy: -0.673 local terms energy: -145.613998 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -479.420317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.420317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.151013 (E_RNA) where: Base-Base interactions energy: -368.946 where: short stacking energy: -132.913 Base-Backbone interact. energy: 4.712 local terms energy: -119.917112 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -607.625236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.625236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.840976 (E_RNA) where: Base-Base interactions energy: -447.439 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.002 local terms energy: -160.399847 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -610.137073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.137073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.304228 (E_RNA) where: Base-Base interactions energy: -441.527 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.148 local terms energy: -168.629157 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -591.997816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.997816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233594 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.368 local terms energy: -157.979062 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.789 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -588.956430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.956430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470695 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.001 local terms energy: -154.191731 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -588.173066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.173066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.614129 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.013 local terms energy: -154.905964 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -572.737079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.737079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.000522 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.000 local terms energy: -144.402354 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -48.515 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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -547.754053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.754053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.097005 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -157.716 Base-Backbone interact. energy: 0.316 local terms energy: -129.257990 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -518.991766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.773317 (E_RNA) where: Base-Base interactions energy: -391.940 where: short stacking energy: -140.272 Base-Backbone interact. energy: 0.780 local terms energy: -129.613330 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -510.361274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.361274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.847846 (E_RNA) where: Base-Base interactions energy: -376.272 where: short stacking energy: -139.401 Base-Backbone interact. energy: 1.286 local terms energy: -143.894444 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -491.298530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.298530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.929749 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -136.831 Base-Backbone interact. energy: -1.616 local terms energy: -131.721339 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -612.123551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.123551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.250145 (E_RNA) where: Base-Base interactions energy: -447.414 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.002 local terms energy: -164.833930 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -52.806 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -597.145113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.145113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382064 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.372 local terms energy: -158.130895 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -594.952204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.952204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.066738 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.028 local terms energy: -154.504384 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -588.894137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.894137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.310831 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.780 local terms energy: -154.595779 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -586.106923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.106923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.386761 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.282 local terms energy: -150.033048 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -564.999117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.999117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.224254 (E_RNA) where: Base-Base interactions energy: -424.868 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.002 local terms energy: -140.353625 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -45.993 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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -538.916649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.916649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.465037 (E_RNA) where: Base-Base interactions energy: -399.567 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.657 local terms energy: -139.241082 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -521.271877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.271877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.440260 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -143.807 Base-Backbone interact. energy: 1.349 local terms energy: -129.963011 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -508.815179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.815179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.073747 (E_RNA) where: Base-Base interactions energy: -383.708 where: short stacking energy: -146.011 Base-Backbone interact. energy: 0.931 local terms energy: -127.615292 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -497.406484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.406484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.343365 (E_RNA) where: Base-Base interactions energy: -367.861 where: short stacking energy: -126.344 Base-Backbone interact. energy: -0.526 local terms energy: -129.955921 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -599.952842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.952842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.166955 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.006 local terms energy: -160.916574 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.637 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -593.484277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.365668 (E_RNA) where: Base-Base interactions energy: -428.933 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.744 local terms energy: -164.689284 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -50.210 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: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -596.027593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.027593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.481574 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.157 local terms energy: -160.021085 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -49.131 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: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -593.628118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.628118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.129785 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.000 local terms energy: -160.733799 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -53.284 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: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -574.752028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.752028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345194 (E_RNA) where: Base-Base interactions energy: -423.884 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.000 local terms energy: -151.460668 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -577.104324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.905240 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.000 local terms energy: -155.333208 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -521.482705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.482705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.971433 (E_RNA) where: Base-Base interactions energy: -390.415 where: short stacking energy: -145.728 Base-Backbone interact. energy: 1.715 local terms energy: -134.272071 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -527.580223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.580223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.445418 (E_RNA) where: Base-Base interactions energy: -396.024 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.893 local terms energy: -131.528276 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -501.039717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.039717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.667747 (E_RNA) where: Base-Base interactions energy: -377.979 where: short stacking energy: -138.258 Base-Backbone interact. energy: 1.374 local terms energy: -129.747524 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -478.520004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.520004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.828002 (E_RNA) where: Base-Base interactions energy: -350.320 where: short stacking energy: -128.494 Base-Backbone interact. energy: 1.048 local terms energy: -132.555810 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 3.308 (S_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: 151 Temperature: 0.900000 Total energy: -603.822585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.822585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.945976 (E_RNA) where: Base-Base interactions energy: -442.434 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.003 local terms energy: -161.508997 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -50.416 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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -613.042491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.042491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.210264 (E_RNA) where: Base-Base interactions energy: -442.070 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.290 local terms energy: -170.850763 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -595.903394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.903394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.268511 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.010 local terms energy: -163.456566 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -587.080373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.080373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.204167 (E_RNA) where: Base-Base interactions energy: -434.194 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.000 local terms energy: -153.010392 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -577.516489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.516489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.910399 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.002 local terms energy: -155.062187 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -563.770331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.770331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.445537 (E_RNA) where: Base-Base interactions energy: -413.945 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.001 local terms energy: -150.499663 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -46.843 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: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -526.683663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.683663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.449795 (E_RNA) where: Base-Base interactions energy: -389.989 where: short stacking energy: -144.251 Base-Backbone interact. energy: 0.543 local terms energy: -138.003772 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -38.825 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: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -512.061709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.061709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.335962 (E_RNA) where: Base-Base interactions energy: -398.223 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.964 local terms energy: -115.148794 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -5.799 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -513.649325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.649325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.583536 (E_RNA) where: Base-Base interactions energy: -379.373 where: short stacking energy: -132.567 Base-Backbone interact. energy: 0.857 local terms energy: -136.067827 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -34.782 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: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -464.582701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.582701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.299724 (E_RNA) where: Base-Base interactions energy: -350.478 where: short stacking energy: -128.045 Base-Backbone interact. energy: -0.431 local terms energy: -120.390774 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -608.743923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.743923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.422161 (E_RNA) where: Base-Base interactions energy: -444.644 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.000 local terms energy: -164.777567 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -50.946 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: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -599.455896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.642054 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.006 local terms energy: -162.480859 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -598.901478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.901478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504046 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.280 local terms energy: -162.263383 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -579.202868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.202868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.666337 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.281 local terms energy: -163.737930 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -579.726167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.726167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.350996 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.002 local terms energy: -142.813418 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -46.948 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: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -570.460375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.700070 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.001 local terms energy: -152.898311 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -537.987718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.987718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548851 (E_RNA) where: Base-Base interactions energy: -408.358 where: short stacking energy: -150.084 Base-Backbone interact. energy: 3.087 local terms energy: -133.277930 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -518.423875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.423875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.025684 (E_RNA) where: Base-Base interactions energy: -388.517 where: short stacking energy: -143.775 Base-Backbone interact. energy: -1.741 local terms energy: -129.823169 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -485.131485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.131485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.389649 (E_RNA) where: Base-Base interactions energy: -374.557 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.734 local terms energy: -115.099042 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -512.494292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.494292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.181477 (E_RNA) where: Base-Base interactions energy: -381.756 where: short stacking energy: -132.222 Base-Backbone interact. energy: 0.747 local terms energy: -132.172625 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -611.013827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.013827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.137611 (E_RNA) where: Base-Base interactions energy: -442.870 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.000 local terms energy: -168.267557 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -50.539 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: 153 Temperature: 0.950000 Total energy: -588.635473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.635473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031077 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.008 local terms energy: -153.068728 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -593.003997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.003997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263172 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.002 local terms energy: -155.312596 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -50.818 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: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -587.746482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.746482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.877664 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.001 local terms energy: -150.291932 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -576.320556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.320556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.363244 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -171.339 Base-Backbone interact. energy: -0.002 local terms energy: -140.722999 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -46.703 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: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -580.439279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.994621 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.003 local terms energy: -152.641196 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -535.887983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.887983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.285648 (E_RNA) where: Base-Base interactions energy: -416.591 where: short stacking energy: -153.865 Base-Backbone interact. energy: 6.814 local terms energy: -126.508208 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -503.653645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.653645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.861934 (E_RNA) where: Base-Base interactions energy: -373.072 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.596 local terms energy: -132.193365 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 2.208 (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: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -517.719773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.719773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.390823 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -142.551 Base-Backbone interact. energy: 4.288 local terms energy: -130.917300 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -502.996019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.996019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.598097 (E_RNA) where: Base-Base interactions energy: -379.441 where: short stacking energy: -135.752 Base-Backbone interact. energy: -0.145 local terms energy: -124.011658 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -41.104 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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -608.032438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.032438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.251906 (E_RNA) where: Base-Base interactions energy: -441.391 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.001 local terms energy: -166.859133 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -593.601446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.601446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134447 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -161.970 Base-Backbone interact. energy: -0.000 local terms energy: -161.443570 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.225 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -595.763458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.763458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993507 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.003 local terms energy: -159.278357 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.333 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -585.948192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.948192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.496260 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.000 local terms energy: -150.145116 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -587.149920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.149920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.840583 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.001 local terms energy: -157.659471 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -563.397912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.397912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.682243 (E_RNA) where: Base-Base interactions energy: -420.836 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.159 local terms energy: -142.686815 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -537.723363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.723363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.992888 (E_RNA) where: Base-Base interactions energy: -397.972 where: short stacking energy: -141.736 Base-Backbone interact. energy: -1.348 local terms energy: -139.672896 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -514.167926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.167926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.016491 (E_RNA) where: Base-Base interactions energy: -386.195 where: short stacking energy: -135.722 Base-Backbone interact. energy: 0.009 local terms energy: -130.830247 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -519.495533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.495533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.535942 (E_RNA) where: Base-Base interactions energy: -386.642 where: short stacking energy: -145.924 Base-Backbone interact. energy: -2.035 local terms energy: -132.858432 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -506.917187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.917187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.731403 (E_RNA) where: Base-Base interactions energy: -380.802 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.382 local terms energy: -127.547385 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -609.549559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.549559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.814906 (E_RNA) where: Base-Base interactions energy: -444.556 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.002 local terms energy: -165.256362 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -598.361295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.361295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.600947 (E_RNA) where: Base-Base interactions energy: -439.978 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.041 local terms energy: -158.581602 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -600.192595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.192595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.415197 (E_RNA) where: Base-Base interactions energy: -439.942 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.581 local terms energy: -160.344619 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -593.233356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.921129 (E_RNA) where: Base-Base interactions energy: -435.131 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.000 local terms energy: -160.110007 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -582.032296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.032296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.368475 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.013 local terms energy: -153.702735 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -537.211981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.211981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.456698 (E_RNA) where: Base-Base interactions energy: -405.321 where: short stacking energy: -144.583 Base-Backbone interact. energy: 0.357 local terms energy: -138.492551 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -550.162446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.162446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.814306 (E_RNA) where: Base-Base interactions energy: -411.496 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.003 local terms energy: -139.315942 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -534.032821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.032821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.286682 (E_RNA) where: Base-Base interactions energy: -397.235 where: short stacking energy: -147.537 Base-Backbone interact. energy: -1.908 local terms energy: -135.143853 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -41.935 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -502.148404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.148404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.689387 (E_RNA) where: Base-Base interactions energy: -365.560 where: short stacking energy: -128.427 Base-Backbone interact. energy: -0.818 local terms energy: -137.311636 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -492.990472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.990472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.368905 (E_RNA) where: Base-Base interactions energy: -376.705 where: short stacking energy: -129.432 Base-Backbone interact. energy: -0.054 local terms energy: -120.609740 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -613.207306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.207306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.611081 (E_RNA) where: Base-Base interactions energy: -442.414 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.041 local terms energy: -171.155779 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -50.311 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -599.404980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.404980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681625 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.001 local terms energy: -166.364326 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -593.507427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.507427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.782973 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.002 local terms energy: -160.354113 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -587.072588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.072588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.277565 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.001 local terms energy: -155.169168 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -583.753499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883820 (E_RNA) where: Base-Base interactions energy: -436.840 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.001 local terms energy: -147.041976 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -47.523 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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -531.553286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.553286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.396573 (E_RNA) where: Base-Base interactions energy: -400.515 where: short stacking energy: -142.127 Base-Backbone interact. energy: -1.183 local terms energy: -135.918355 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -559.842820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.842820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153528 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -152.392 Base-Backbone interact. energy: 0.210 local terms energy: -147.972533 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -549.995972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.995972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.134376 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.009 local terms energy: -140.312339 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -504.273871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.273871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.465056 (E_RNA) where: Base-Base interactions energy: -381.366 where: short stacking energy: -145.742 Base-Backbone interact. energy: -2.601 local terms energy: -122.498132 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -469.859244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.859244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.558180 (E_RNA) where: Base-Base interactions energy: -343.312 where: short stacking energy: -126.455 Base-Backbone interact. energy: -1.318 local terms energy: -126.927926 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -40.090 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: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -611.023373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.023373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.239638 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.001 local terms energy: -165.916990 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -603.820440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.820440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.210423 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.001 local terms energy: -164.885949 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -588.492246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.770938 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.018 local terms energy: -160.904084 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -590.620878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.620878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.881888 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.001 local terms energy: -156.649677 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -586.557805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.557805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003977 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.008 local terms energy: -154.819326 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -545.745411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.711070 (E_RNA) where: Base-Base interactions energy: -406.356 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.354 local terms energy: -140.000460 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -522.869456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.869456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.913926 (E_RNA) where: Base-Base interactions energy: -381.868 where: short stacking energy: -131.591 Base-Backbone interact. energy: 0.621 local terms energy: -143.666685 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -541.966047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.966047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.732443 (E_RNA) where: Base-Base interactions energy: -398.366 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.009 local terms energy: -144.357514 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -49.675 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: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -511.651362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.651362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.339930 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -148.722 Base-Backbone interact. energy: 0.129 local terms energy: -116.792473 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -484.192881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.192881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.900520 (E_RNA) where: Base-Base interactions energy: -359.125 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.682 local terms energy: -128.093338 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 3.708 (S_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: 158 Temperature: 0.900000 Total energy: -607.962344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.962344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151963 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.001 local terms energy: -173.386289 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -602.901749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.901749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.056825 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.001 local terms energy: -163.568670 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -588.780832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.780832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.438237 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -164.279 Base-Backbone interact. energy: -0.123 local terms energy: -153.767565 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.765 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: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -581.067677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.379865 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.575 local terms energy: -151.658128 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -48.518 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -575.329537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.329537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.613354 (E_RNA) where: Base-Base interactions energy: -432.557 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.002 local terms energy: -143.622641 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.284 (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: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -550.805755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.805755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.481156 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.898 local terms energy: -149.312915 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -42.014 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -530.184321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.184321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.003599 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.553 local terms energy: -131.005084 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -38.131 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: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -529.751027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.264376 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -144.191 Base-Backbone interact. energy: -0.283 local terms energy: -124.974865 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -44.646 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -512.300007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.300007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.593676 (E_RNA) where: Base-Base interactions energy: -375.887 where: short stacking energy: -132.302 Base-Backbone interact. energy: 1.382 local terms energy: -139.088863 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -480.364858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.364858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.274038 (E_RNA) where: Base-Base interactions energy: -380.180 where: short stacking energy: -137.475 Base-Backbone interact. energy: 2.228 local terms energy: -107.321991 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -609.672209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.672209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.873625 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.002 local terms energy: -171.897669 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -602.718010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.718010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.972190 (E_RNA) where: Base-Base interactions energy: -442.263 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.360 local terms energy: -160.349573 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -597.359070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.359070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644224 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.002 local terms energy: -155.655428 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -46.661 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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -584.972875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.972875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.382735 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.001 local terms energy: -156.384693 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.961 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: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -575.169966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706191 (E_RNA) where: Base-Base interactions energy: -426.389 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.370 local terms energy: -148.947667 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -559.178575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.178575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.928691 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -156.257 Base-Backbone interact. energy: 0.218 local terms energy: -144.678490 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -40.018 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: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -516.059935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.059935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.940291 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -145.895 Base-Backbone interact. energy: 0.677 local terms energy: -133.604346 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -545.684714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.684714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.618222 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -153.681 Base-Backbone interact. energy: -0.002 local terms energy: -138.640509 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -47.534 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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -521.823485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.823485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.015770 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -143.690 Base-Backbone interact. energy: -0.700 local terms energy: -136.741215 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -488.688062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.688062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.095334 (E_RNA) where: Base-Base interactions energy: -374.851 where: short stacking energy: -144.566 Base-Backbone interact. energy: -0.508 local terms energy: -119.736027 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -607.379555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.379555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.456714 (E_RNA) where: Base-Base interactions energy: -442.082 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.001 local terms energy: -165.374185 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -48.315 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: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -605.535164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.535164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.754152 (E_RNA) where: Base-Base interactions energy: -441.707 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.000 local terms energy: -164.910550 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -599.694754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.694754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.947291 (E_RNA) where: Base-Base interactions energy: -442.539 where: short stacking energy: -175.779 Base-Backbone interact. energy: -0.214 local terms energy: -157.319559 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -588.985866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.985866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.307669 (E_RNA) where: Base-Base interactions energy: -436.734 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.002 local terms energy: -152.571544 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -574.028596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.028596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.132894 (E_RNA) where: Base-Base interactions energy: -429.977 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.174 local terms energy: -143.981085 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -540.389036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.389036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.004556 (E_RNA) where: Base-Base interactions energy: -404.444 where: short stacking energy: -145.691 Base-Backbone interact. energy: -0.838 local terms energy: -135.722986 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -38.843 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -531.331339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.331339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684811 (E_RNA) where: Base-Base interactions energy: -401.792 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.004 local terms energy: -129.889151 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -497.225449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.225449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.137332 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -131.082 Base-Backbone interact. energy: -1.466 local terms energy: -116.759878 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -490.576499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.576499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.846451 (E_RNA) where: Base-Base interactions energy: -382.607 where: short stacking energy: -138.810 Base-Backbone interact. energy: -1.427 local terms energy: -109.812834 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -11.853 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -510.604187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.604187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.605390 (E_RNA) where: Base-Base interactions energy: -375.834 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.690 local terms energy: -135.082028 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -605.752909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.752909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.818474 (E_RNA) where: Base-Base interactions energy: -443.870 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.001 local terms energy: -161.947918 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -603.857949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.995061 (E_RNA) where: Base-Base interactions energy: -438.440 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.004 local terms energy: -165.551071 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -52.394 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: 161 Temperature: 1.000000 Total energy: -599.069528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.069528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338736 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.000 local terms energy: -156.524504 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -585.913029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.913029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.291905 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.042 local terms energy: -153.018630 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -580.194308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.564180 (E_RNA) where: Base-Base interactions energy: -432.560 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.001 local terms energy: -148.003151 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -550.167239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.167239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.654712 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.004 local terms energy: -136.377048 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -529.651450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.651450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.413234 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -135.423 Base-Backbone interact. energy: 0.182 local terms energy: -145.359668 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -522.041355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.041355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.548397 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -147.120 Base-Backbone interact. energy: 3.242 local terms energy: -130.419896 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -41.339 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -502.031873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.031873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.404154 (E_RNA) where: Base-Base interactions energy: -376.010 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.459 local terms energy: -126.934799 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -33.806 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -510.847705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.847705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.366207 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -141.522 Base-Backbone interact. energy: 1.156 local terms energy: -135.154389 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -613.205538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.205538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.319985 (E_RNA) where: Base-Base interactions energy: -443.492 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.002 local terms energy: -169.825975 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.890 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: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -599.519723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.519723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.653343 (E_RNA) where: Base-Base interactions energy: -435.650 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.001 local terms energy: -164.002935 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -597.569478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.569478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.847954 (E_RNA) where: Base-Base interactions energy: -439.566 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.003 local terms energy: -160.167592 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -582.397971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.397971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.920171 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.158 local terms energy: -157.891665 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -581.312216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.312216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.818424 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.214 local terms energy: -156.646802 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -560.785977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149906 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.003 local terms energy: -140.005839 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -42.766 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: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -533.067986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.067986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.739392 (E_RNA) where: Base-Base interactions energy: -390.701 where: short stacking energy: -143.091 Base-Backbone interact. energy: 0.309 local terms energy: -144.340597 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -519.285412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.285412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.870564 (E_RNA) where: Base-Base interactions energy: -385.737 where: short stacking energy: -140.897 Base-Backbone interact. energy: -1.067 local terms energy: -133.066915 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -37.229 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -506.886835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.886835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.562595 (E_RNA) where: Base-Base interactions energy: -380.626 where: short stacking energy: -139.052 Base-Backbone interact. energy: 3.095 local terms energy: -131.292604 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -483.981048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.981048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.659750 (E_RNA) where: Base-Base interactions energy: -354.596 where: short stacking energy: -136.256 Base-Backbone interact. energy: 0.160 local terms energy: -135.223406 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 5.679 (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: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -603.740083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.194474 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.041 local terms energy: -158.941441 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -48.657 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: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -600.297090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.297090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.462419 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.003 local terms energy: -167.079209 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.045 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: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -594.186943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.408051 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.252 local terms energy: -157.051478 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.653 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: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -591.268949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.268949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351458 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.002 local terms energy: -156.792034 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -49.974 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -585.491589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.031752 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.242 local terms energy: -158.763800 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -48.461 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: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -529.733248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.733248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.341628 (E_RNA) where: Base-Base interactions energy: -394.755 where: short stacking energy: -145.731 Base-Backbone interact. energy: 0.030 local terms energy: -136.267541 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -540.629183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.629183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.104469 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.007 local terms energy: -142.675014 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -526.676822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.676822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.631719 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.956 local terms energy: -137.196559 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -513.517567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.517567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.837849 (E_RNA) where: Base-Base interactions energy: -376.873 where: short stacking energy: -142.168 Base-Backbone interact. energy: -0.242 local terms energy: -139.722136 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -467.956343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.956343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.256619 (E_RNA) where: Base-Base interactions energy: -352.688 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.709 local terms energy: -118.859974 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -605.114217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.114217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.169728 (E_RNA) where: Base-Base interactions energy: -440.745 where: short stacking energy: -166.678 Base-Backbone interact. energy: -0.001 local terms energy: -164.423947 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -51.052 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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -602.289309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.630998 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.166 local terms energy: -165.636813 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -597.055117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.055117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.343922 (E_RNA) where: Base-Base interactions energy: -434.845 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.445 local terms energy: -162.054407 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -585.639071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.639071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950614 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.219 local terms energy: -147.058487 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -49.320 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -581.099232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.099232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.576827 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -161.058 Base-Backbone interact. energy: -0.293 local terms energy: -156.651348 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -49.571 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: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -533.216109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.216109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.644848 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -148.887 Base-Backbone interact. energy: 2.091 local terms energy: -134.236243 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -537.647993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.647993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.272650 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.577 local terms energy: -135.751731 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -523.474545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.474545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.057736 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.347 local terms energy: -130.369109 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -40.328 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -476.337857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.337857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.950054 (E_RNA) where: Base-Base interactions energy: -347.592 where: short stacking energy: -124.200 Base-Backbone interact. energy: 2.710 local terms energy: -135.068516 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 3.612 (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: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -502.511280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.511280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.994479 (E_RNA) where: Base-Base interactions energy: -386.155 where: short stacking energy: -136.979 Base-Backbone interact. energy: -2.019 local terms energy: -114.820625 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -608.304950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.304950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.536141 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.000 local terms energy: -167.298174 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -601.958909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.958909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.143067 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.001 local terms energy: -162.462873 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -51.317 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -595.434139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.486389 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.315 local terms energy: -168.671339 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.359 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: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -585.112814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.112814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.469913 (E_RNA) where: Base-Base interactions energy: -426.659 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.001 local terms energy: -158.809803 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -51.397 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -567.056737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.056737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435770 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.887 local terms energy: -146.140454 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.338 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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -558.245230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.245230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.048013 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.041 local terms energy: -141.446972 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -522.903910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.903910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.338019 (E_RNA) where: Base-Base interactions energy: -389.065 where: short stacking energy: -140.670 Base-Backbone interact. energy: 4.490 local terms energy: -138.762754 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -36.915 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -536.872449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.872449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.203127 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -148.160 Base-Backbone interact. energy: 1.192 local terms energy: -132.484391 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -38.912 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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -488.054748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.054748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.898725 (E_RNA) where: Base-Base interactions energy: -348.246 where: short stacking energy: -133.109 Base-Backbone interact. energy: -0.421 local terms energy: -141.231627 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -508.795949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.795949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.111071 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -145.808 Base-Backbone interact. energy: -1.855 local terms energy: -127.699534 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -611.923594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.923594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.129116 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.000 local terms energy: -171.420810 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -51.945 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: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -609.285832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.285832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.900747 (E_RNA) where: Base-Base interactions energy: -438.541 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.014 local terms energy: -171.345524 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -598.852005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.852005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.908126 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -165.528 Base-Backbone interact. energy: -0.007 local terms energy: -155.880423 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -587.401320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.734823 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.000 local terms energy: -163.619577 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -50.494 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -568.806857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.008405 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.008 local terms energy: -143.619470 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -47.474 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: 166 Temperature: 1.150000 Total energy: -566.693084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.693084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.421693 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.001 local terms energy: -145.092988 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -531.452965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.452965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.269365 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -144.154 Base-Backbone interact. energy: 1.552 local terms energy: -136.647182 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -518.574312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.574312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.866799 (E_RNA) where: Base-Base interactions energy: -405.219 where: short stacking energy: -147.893 Base-Backbone interact. energy: 7.907 local terms energy: -123.553951 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -506.672518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.672518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.620463 (E_RNA) where: Base-Base interactions energy: -377.720 where: short stacking energy: -138.503 Base-Backbone interact. energy: -0.535 local terms energy: -130.365401 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -487.461372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.461372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.963814 (E_RNA) where: Base-Base interactions energy: -359.297 where: short stacking energy: -129.692 Base-Backbone interact. energy: -0.182 local terms energy: -131.484551 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -612.656700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.656700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.959273 (E_RNA) where: Base-Base interactions energy: -454.963 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.001 local terms energy: -157.996201 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.582 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -595.466528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.466528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.596365 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.002 local terms energy: -161.645908 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -591.453222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.453222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950450 (E_RNA) where: Base-Base interactions energy: -431.330 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.001 local terms energy: -160.619001 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -46.757 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: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -586.744696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.744696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.797690 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.003 local terms energy: -160.296406 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -573.417398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.417398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.492327 (E_RNA) where: Base-Base interactions energy: -431.098 where: short stacking energy: -158.143 Base-Backbone interact. energy: -0.000 local terms energy: -142.393604 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -45.107 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: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -575.252595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.252595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792793 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.042 local terms energy: -148.907020 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -547.993603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.993603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.303483 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -150.874 Base-Backbone interact. energy: 1.661 local terms energy: -145.288438 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -524.300992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.300992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.119498 (E_RNA) where: Base-Base interactions energy: -392.748 where: short stacking energy: -145.105 Base-Backbone interact. energy: -1.537 local terms energy: -131.834006 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -509.652197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.652197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.664939 (E_RNA) where: Base-Base interactions energy: -387.436 where: short stacking energy: -142.105 Base-Backbone interact. energy: 2.152 local terms energy: -125.381523 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -490.380149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.380149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.352585 (E_RNA) where: Base-Base interactions energy: -365.109 where: short stacking energy: -131.331 Base-Backbone interact. energy: 1.228 local terms energy: -128.471519 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -613.927342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.927342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.088777 (E_RNA) where: Base-Base interactions energy: -449.373 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.003 local terms energy: -164.712920 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -608.563754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.563754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.608751 (E_RNA) where: Base-Base interactions energy: -444.662 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.280 local terms energy: -163.667496 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -592.670290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.670290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.908740 (E_RNA) where: Base-Base interactions energy: -434.155 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.005 local terms energy: -158.748805 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.085 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -582.336314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.336314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723841 (E_RNA) where: Base-Base interactions energy: -421.426 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.004 local terms energy: -161.410287 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -563.556561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.917085 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.011 local terms energy: -148.175523 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -573.196187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.317189 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.043 local terms energy: -147.096509 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -522.178966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.178966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.158357 (E_RNA) where: Base-Base interactions energy: -391.982 where: short stacking energy: -144.645 Base-Backbone interact. energy: 1.540 local terms energy: -132.716685 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -513.745745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.745745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.011671 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -139.098 Base-Backbone interact. energy: 0.253 local terms energy: -129.514294 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -514.905671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.905671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.155699 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -146.629 Base-Backbone interact. energy: 0.188 local terms energy: -128.004384 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -488.188371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.188371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.797712 (E_RNA) where: Base-Base interactions energy: -368.248 where: short stacking energy: -127.261 Base-Backbone interact. energy: -0.996 local terms energy: -120.554151 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -610.862219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.862219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.070734 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.002 local terms energy: -170.625139 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -50.887 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: 169 Temperature: 0.950000 Total energy: -610.206806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.206806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.838708 (E_RNA) where: Base-Base interactions energy: -445.113 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.003 local terms energy: -165.917394 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -588.194342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.194342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.337566 (E_RNA) where: Base-Base interactions energy: -433.321 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.001 local terms energy: -155.015328 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.559 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -588.383281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.712210 (E_RNA) where: Base-Base interactions energy: -429.611 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.046 local terms energy: -159.055862 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -568.283378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418782 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.164 local terms energy: -157.658254 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -572.094710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.094710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489718 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.002 local terms energy: -156.661711 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -547.829278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.829278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.398986 (E_RNA) where: Base-Base interactions energy: -406.039 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.506 local terms energy: -141.853973 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -35.748 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -546.679231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.679231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.584459 (E_RNA) where: Base-Base interactions energy: -407.180 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.264 local terms energy: -140.140601 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -484.477988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.477988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.006923 (E_RNA) where: Base-Base interactions energy: -370.232 where: short stacking energy: -137.229 Base-Backbone interact. energy: 0.336 local terms energy: -117.487754 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -484.472367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.472367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.622075 (E_RNA) where: Base-Base interactions energy: -359.966 where: short stacking energy: -133.943 Base-Backbone interact. energy: -0.430 local terms energy: -128.684255 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -612.449365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.449365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.900991 (E_RNA) where: Base-Base interactions energy: -445.540 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.001 local terms energy: -167.360680 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -602.800644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.800644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.098633 (E_RNA) where: Base-Base interactions energy: -431.150 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.041 local terms energy: -171.907780 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -588.285464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.502316 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.001 local terms energy: -157.218421 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -591.445439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.718421 (E_RNA) where: Base-Base interactions energy: -434.626 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.297 local terms energy: -156.795485 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -51.059 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: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -583.619258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952569 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.003 local terms energy: -152.174358 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -575.408146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.408146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.561787 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.043 local terms energy: -160.540880 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -47.427 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -540.751035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.751035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.285447 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -157.073 Base-Backbone interact. energy: 6.893 local terms energy: -141.346722 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -516.554958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.554958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.968618 (E_RNA) where: Base-Base interactions energy: -379.886 where: short stacking energy: -143.376 Base-Backbone interact. energy: 0.765 local terms energy: -137.847571 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -37.714 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: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -483.703678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.703678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.275485 (E_RNA) where: Base-Base interactions energy: -369.103 where: short stacking energy: -134.531 Base-Backbone interact. energy: 1.522 local terms energy: -119.694366 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -498.594876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.594876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.431084 (E_RNA) where: Base-Base interactions energy: -377.462 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.987 local terms energy: -124.237310 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -608.783019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.783019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.933198 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.123 local terms energy: -170.175360 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -49.402 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -604.038284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.038284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.367991 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.588 local terms energy: -165.994366 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -593.272639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.272639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376792 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -160.875 Base-Backbone interact. energy: -1.212 local terms energy: -157.016366 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -585.477722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.477722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681709 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.575 local terms energy: -156.368011 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.179 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: 171 Temperature: 1.100000 Total energy: -574.336070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.336070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.871383 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.003 local terms energy: -151.521352 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -539.712247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.712247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.348142 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -150.596 Base-Backbone interact. energy: -0.292 local terms energy: -132.229499 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -40.357 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -573.903595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.903595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.049994 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.001 local terms energy: -152.003472 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -524.449322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.449322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.921727 (E_RNA) where: Base-Base interactions energy: -398.853 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.748 local terms energy: -125.321022 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -41.623 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: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -501.423116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.423116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.192967 (E_RNA) where: Base-Base interactions energy: -379.301 where: short stacking energy: -139.927 Base-Backbone interact. energy: -0.575 local terms energy: -123.317304 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -506.531202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.531202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.760340 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -146.829 Base-Backbone interact. energy: 0.536 local terms energy: -120.063456 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -612.352609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.352609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.746499 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.006 local terms energy: -167.224469 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -600.977293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.977293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043843 (E_RNA) where: Base-Base interactions energy: -453.329 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.002 local terms energy: -147.712575 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -48.017 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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -593.754873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.754873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.943855 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.082 local terms energy: -156.399329 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -48.119 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: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -578.303733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.303733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.815748 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.636 local terms energy: -154.549918 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -557.914662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.914662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767282 (E_RNA) where: Base-Base interactions energy: -417.053 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.155 local terms energy: -141.832287 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -564.485976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.485976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.891892 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.005 local terms energy: -135.566284 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -533.528441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.528441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.070656 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -148.485 Base-Backbone interact. energy: 0.116 local terms energy: -125.673562 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -572.610602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.050068 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.124 local terms energy: -151.628683 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -495.053320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.726879 (E_RNA) where: Base-Base interactions energy: -381.217 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.208 local terms energy: -114.302124 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -494.827834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.827834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.081236 (E_RNA) where: Base-Base interactions energy: -366.027 where: short stacking energy: -135.131 Base-Backbone interact. energy: -0.638 local terms energy: -129.415949 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -609.856911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.856911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.204522 (E_RNA) where: Base-Base interactions energy: -438.811 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.001 local terms energy: -171.391988 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.750 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -599.192814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.192814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.413258 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.165 local terms energy: -160.478092 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -51.095 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: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -592.762737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.762737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.204440 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.607 local terms energy: -152.885622 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -50.128 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: 173 Temperature: 1.050000 Total energy: -574.421442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.421442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.569591 (E_RNA) where: Base-Base interactions energy: -424.248 where: short stacking energy: -157.191 Base-Backbone interact. energy: -0.023 local terms energy: -150.482601 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -533.764726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.764726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.123402 (E_RNA) where: Base-Base interactions energy: -395.986 where: short stacking energy: -148.557 Base-Backbone interact. energy: 0.073 local terms energy: -139.210522 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -573.907167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.907167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.083885 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.015 local terms energy: -151.667355 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -535.559934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.559934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.174387 (E_RNA) where: Base-Base interactions energy: -403.232 where: short stacking energy: -150.999 Base-Backbone interact. energy: -0.181 local terms energy: -132.761350 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -39.439 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -563.679369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.679369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.089879 (E_RNA) where: Base-Base interactions energy: -408.709 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.001 local terms energy: -155.380484 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -485.606910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.606910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.840041 (E_RNA) where: Base-Base interactions energy: -369.670 where: short stacking energy: -135.836 Base-Backbone interact. energy: -0.620 local terms energy: -120.550581 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -503.257186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.257186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.604042 (E_RNA) where: Base-Base interactions energy: -377.301 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.111 local terms energy: -126.191590 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -38.585 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: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -608.287552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.287552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.741433 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.003 local terms energy: -166.449421 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.049 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: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -603.920113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070869 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.001 local terms energy: -163.387753 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -580.307788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.570562 (E_RNA) where: Base-Base interactions energy: -427.086 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.001 local terms energy: -153.483299 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -589.862876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.862876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.067126 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.306 local terms energy: -161.059384 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.618 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: 174 Temperature: 1.100000 Total energy: -584.124462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.124462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642281 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.002 local terms energy: -162.499041 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -536.780220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.780220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.447489 (E_RNA) where: Base-Base interactions energy: -410.609 where: short stacking energy: -154.460 Base-Backbone interact. energy: 4.925 local terms energy: -133.762929 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -572.705617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.705617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.003315 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.307 local terms energy: -153.160770 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -527.367021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.367021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.630155 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -145.333 Base-Backbone interact. energy: 0.463 local terms energy: -140.360810 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -507.587390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.587390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.826971 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -140.311 Base-Backbone interact. energy: -0.335 local terms energy: -130.839679 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -38.413 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: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -487.229498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.229498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.049986 (E_RNA) where: Base-Base interactions energy: -357.120 where: short stacking energy: -122.362 Base-Backbone interact. energy: -1.090 local terms energy: -129.840495 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -37.196 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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -612.303482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.303482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.625246 (E_RNA) where: Base-Base interactions energy: -445.991 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.587 local terms energy: -166.046591 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -601.013122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.013122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.158540 (E_RNA) where: Base-Base interactions energy: -434.329 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.001 local terms energy: -166.828209 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.905 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: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -585.708439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.844628 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.156 local terms energy: -153.243572 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.479 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: 175 Temperature: 1.050000 Total energy: -589.872177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.592352 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.000 local terms energy: -162.830326 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -585.570112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.570112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.881553 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.000 local terms energy: -157.256662 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -48.034 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: 175 Temperature: 1.150000 Total energy: -579.533786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.533786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.912910 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.123 local terms energy: -153.901777 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -48.131 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: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -532.233105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.233105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.127207 (E_RNA) where: Base-Base interactions energy: -397.370 where: short stacking energy: -148.466 Base-Backbone interact. energy: -0.671 local terms energy: -135.086971 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -521.130176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.130176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.731044 (E_RNA) where: Base-Base interactions energy: -378.639 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.880 local terms energy: -144.211840 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 2.601 (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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -496.158987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.158987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.174771 (E_RNA) where: Base-Base interactions energy: -383.608 where: short stacking energy: -141.304 Base-Backbone interact. energy: 0.987 local terms energy: -116.553776 where: bonds (distance) C4'-P energy: -11.124 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -482.556061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.556061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.529291 (E_RNA) where: Base-Base interactions energy: -359.820 where: short stacking energy: -132.529 Base-Backbone interact. energy: -0.349 local terms energy: -126.360338 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -608.521029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.521029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.908502 (E_RNA) where: Base-Base interactions energy: -448.956 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.000 local terms energy: -159.952545 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.836 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -608.385352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.385352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.713575 (E_RNA) where: Base-Base interactions energy: -445.402 where: short stacking energy: -171.215 Base-Backbone interact. energy: -0.001 local terms energy: -163.311235 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -584.071797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.071797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548786 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.000 local terms energy: -148.334139 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -593.740235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.740235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962483 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.042 local terms energy: -159.652408 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -582.046164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.046164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564484 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -166.361 Base-Backbone interact. energy: -0.043 local terms energy: -158.533675 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -569.927900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.927900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.115073 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.001 local terms energy: -151.677013 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -49.412 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: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -528.740720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.740720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.043949 (E_RNA) where: Base-Base interactions energy: -383.372 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.309 local terms energy: -146.362514 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -515.142197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.142197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.477581 (E_RNA) where: Base-Base interactions energy: -382.143 where: short stacking energy: -148.916 Base-Backbone interact. energy: 0.612 local terms energy: -134.947001 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -516.964330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.964330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.393031 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -144.042 Base-Backbone interact. energy: 0.974 local terms energy: -119.142820 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -37.454 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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -482.528289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.528289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.038275 (E_RNA) where: Base-Base interactions energy: -348.309 where: short stacking energy: -129.988 Base-Backbone interact. energy: 1.716 local terms energy: -137.445001 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -611.214649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.214649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.285217 (E_RNA) where: Base-Base interactions energy: -446.860 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.001 local terms energy: -164.424275 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -598.940393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.940393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172696 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.013 local terms energy: -168.540992 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -584.850620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.850620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.923262 (E_RNA) where: Base-Base interactions energy: -436.713 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.004 local terms energy: -148.206679 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -584.267923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.267923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.416132 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.004 local terms energy: -152.712287 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.351 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: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -577.975923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.975923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.872926 (E_RNA) where: Base-Base interactions energy: -424.409 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.575 local terms energy: -153.889364 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -565.551825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.715112 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.284 local terms energy: -142.798923 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -46.219 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -525.634434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.634434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.413109 (E_RNA) where: Base-Base interactions energy: -397.494 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.016 local terms energy: -128.903822 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -39.910 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: 177 Temperature: 1.250000 Total energy: -522.389375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.389375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.680810 (E_RNA) where: Base-Base interactions energy: -388.410 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.398 local terms energy: -134.872812 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -516.103143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.103143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.533927 (E_RNA) where: Base-Base interactions energy: -388.398 where: short stacking energy: -139.058 Base-Backbone interact. energy: 0.488 local terms energy: -128.623906 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.183 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: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -481.146436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.146436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.070815 (E_RNA) where: Base-Base interactions energy: -363.639 where: short stacking energy: -123.531 Base-Backbone interact. energy: -0.340 local terms energy: -119.092178 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -612.596819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.596819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.732231 (E_RNA) where: Base-Base interactions energy: -446.755 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.001 local terms energy: -165.976199 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.550 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -605.288702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.288702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.446557 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.001 local terms energy: -160.926263 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.028 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: 178 Temperature: 1.000000 Total energy: -589.936615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.936615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055727 (E_RNA) where: Base-Base interactions energy: -437.747 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.128 local terms energy: -152.180754 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -49.249 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: 178 Temperature: 1.050000 Total energy: -591.160949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.160949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.479337 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.040 local terms energy: -160.403815 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.318 (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: 178 Temperature: 1.100000 Total energy: -573.328563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.328563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.720782 (E_RNA) where: Base-Base interactions energy: -421.284 where: short stacking energy: -158.712 Base-Backbone interact. energy: -0.002 local terms energy: -152.434732 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -572.789474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.789474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158117 (E_RNA) where: Base-Base interactions energy: -420.746 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.213 local terms energy: -152.199902 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -534.188086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.188086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.503828 (E_RNA) where: Base-Base interactions energy: -389.409 where: short stacking energy: -140.947 Base-Backbone interact. energy: -0.771 local terms energy: -145.324011 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -525.688300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.688300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.767192 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -138.904 Base-Backbone interact. energy: 0.379 local terms energy: -135.450557 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -511.808433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.097430 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -144.294 Base-Backbone interact. energy: 7.131 local terms energy: -138.194696 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -469.782064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.782064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.902427 (E_RNA) where: Base-Base interactions energy: -349.481 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.337 local terms energy: -123.084295 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 3.120 (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: 179 Temperature: 0.900000 Total energy: -602.397901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.397901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.505600 (E_RNA) where: Base-Base interactions energy: -441.989 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.000 local terms energy: -160.516343 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -602.648814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.648814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.023429 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.002 local terms energy: -162.926258 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -595.622161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.881395 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.015 local terms energy: -159.150644 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -51.584 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: 179 Temperature: 1.050000 Total energy: -583.161449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.705355 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.001 local terms energy: -150.815985 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -581.444119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.444119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.680442 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.016 local terms energy: -159.520880 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.813 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: 179 Temperature: 1.150000 Total energy: -572.149204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.149204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.569410 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.001 local terms energy: -145.102134 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -526.416924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.416924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348421 (E_RNA) where: Base-Base interactions energy: -396.430 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.342 local terms energy: -130.576487 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -502.939039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.939039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.951927 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -140.693 Base-Backbone interact. energy: 2.242 local terms energy: -116.236712 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -523.509253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.509253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.391590 (E_RNA) where: Base-Base interactions energy: -392.443 where: short stacking energy: -145.841 Base-Backbone interact. energy: 1.806 local terms energy: -133.754502 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -39.669 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -482.408218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.408218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.963521 (E_RNA) where: Base-Base interactions energy: -356.327 where: short stacking energy: -136.780 Base-Backbone interact. energy: 0.627 local terms energy: -129.263265 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -605.551963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.551963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.638899 (E_RNA) where: Base-Base interactions energy: -452.431 where: short stacking energy: -172.362 Base-Backbone interact. energy: -0.001 local terms energy: -153.206629 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -597.446001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672818 (E_RNA) where: Base-Base interactions energy: -434.916 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.003 local terms energy: -162.754237 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -591.422982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.422982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.565439 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.002 local terms energy: -155.187381 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -595.334857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.334857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.610434 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.000 local terms energy: -161.806458 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -49.629 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -591.125713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.650034 (E_RNA) where: Base-Base interactions energy: -443.110 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.003 local terms energy: -148.537469 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -48.756 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: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -584.103018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.103018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.252727 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.013 local terms energy: -158.584303 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.562 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -541.211846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.211846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.856923 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -153.957 Base-Backbone interact. energy: 0.566 local terms energy: -127.401071 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -506.950774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.950774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.411847 (E_RNA) where: Base-Base interactions energy: -383.122 where: short stacking energy: -143.697 Base-Backbone interact. energy: 2.898 local terms energy: -129.187872 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -490.236114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.236114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.473573 (E_RNA) where: Base-Base interactions energy: -369.337 where: short stacking energy: -137.011 Base-Backbone interact. energy: 0.118 local terms energy: -125.254829 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -505.397156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.397156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.730031 (E_RNA) where: Base-Base interactions energy: -387.911 where: short stacking energy: -137.800 Base-Backbone interact. energy: 1.807 local terms energy: -119.626094 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -38.513 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: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -610.735319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.735319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.840417 (E_RNA) where: Base-Base interactions energy: -454.896 where: short stacking energy: -175.163 Base-Backbone interact. energy: -0.290 local terms energy: -155.654292 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -598.923462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.923462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.980660 (E_RNA) where: Base-Base interactions energy: -444.688 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.007 local terms energy: -154.285344 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -48.942 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: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -592.616249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933296 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.042 local terms energy: -155.151088 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -589.039072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.039072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.525895 (E_RNA) where: Base-Base interactions energy: -427.720 where: short stacking energy: -158.587 Base-Backbone interact. energy: -0.001 local terms energy: -162.334224 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -572.961485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.961485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287005 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.004 local terms energy: -158.763602 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -575.581995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.581995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.842196 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.635 local terms energy: -156.398994 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.800 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -533.253724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.253724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.926434 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -147.862 Base-Backbone interact. energy: 0.473 local terms energy: -130.778757 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -38.240 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: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -503.408115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.408115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.787255 (E_RNA) where: Base-Base interactions energy: -380.857 where: short stacking energy: -136.173 Base-Backbone interact. energy: 0.560 local terms energy: -126.489449 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -504.406368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.406368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.294058 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -137.116 Base-Backbone interact. energy: 1.223 local terms energy: -125.245946 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -501.376851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.376851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.919506 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -140.481 Base-Backbone interact. energy: 0.526 local terms energy: -133.029647 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -616.166640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.166640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.198543 (E_RNA) where: Base-Base interactions energy: -450.185 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.244 local terms energy: -165.769870 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.621 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -602.377105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.377105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.716383 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.163 local terms energy: -162.716649 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -51.028 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: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -597.428120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.428120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.936028 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.006 local terms energy: -165.663774 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -582.922951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.922951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059849 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.157 local terms energy: -148.715779 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -573.768830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.768830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.242096 (E_RNA) where: Base-Base interactions energy: -417.007 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.052 local terms energy: -157.183502 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -573.662207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.662207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.983625 (E_RNA) where: Base-Base interactions energy: -426.400 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.001 local terms energy: -147.582485 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -550.439143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.439143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.468313 (E_RNA) where: Base-Base interactions energy: -405.567 where: short stacking energy: -150.074 Base-Backbone interact. energy: -1.674 local terms energy: -144.226570 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -493.426199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.426199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.013203 (E_RNA) where: Base-Base interactions energy: -370.899 where: short stacking energy: -137.025 Base-Backbone interact. energy: -0.036 local terms energy: -125.077860 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -513.148219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.148219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.914214 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -143.851 Base-Backbone interact. energy: 0.258 local terms energy: -128.608067 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -495.642335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.642335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.086806 (E_RNA) where: Base-Base interactions energy: -375.187 where: short stacking energy: -139.078 Base-Backbone interact. energy: -1.019 local terms energy: -122.880653 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 3.444 (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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -610.121246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.121246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.445238 (E_RNA) where: Base-Base interactions energy: -445.168 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.001 local terms energy: -165.276564 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -595.120076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.223768 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.162 local terms energy: -157.054473 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -593.599960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.599960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824840 (E_RNA) where: Base-Base interactions energy: -436.203 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.020 local terms energy: -157.602378 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -577.635461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.635461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.404460 (E_RNA) where: Base-Base interactions energy: -426.026 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.340 local terms energy: -152.989578 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -571.876419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.876419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.037941 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.054 local terms energy: -149.008543 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -542.862197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.182643 (E_RNA) where: Base-Base interactions energy: -403.683 where: short stacking energy: -148.351 Base-Backbone interact. energy: -1.669 local terms energy: -137.831034 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -39.136 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: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -559.370377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.370377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094535 (E_RNA) where: Base-Base interactions energy: -409.654 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.051 local terms energy: -150.388963 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -47.305 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: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -510.791867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.791867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.879242 (E_RNA) where: Base-Base interactions energy: -382.692 where: short stacking energy: -141.422 Base-Backbone interact. energy: -0.912 local terms energy: -128.275203 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -481.658383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.658383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.732726 (E_RNA) where: Base-Base interactions energy: -348.648 where: short stacking energy: -130.227 Base-Backbone interact. energy: 0.211 local terms energy: -135.295835 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -501.291153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.291153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.349561 (E_RNA) where: Base-Base interactions energy: -367.352 where: short stacking energy: -134.440 Base-Backbone interact. energy: 0.850 local terms energy: -136.846749 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -616.820771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.820771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.306463 (E_RNA) where: Base-Base interactions energy: -443.368 where: short stacking energy: -174.666 Base-Backbone interact. energy: -0.218 local terms energy: -173.720110 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -605.137492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.137492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.353856 (E_RNA) where: Base-Base interactions energy: -442.544 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.001 local terms energy: -162.808832 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -588.151399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.151399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523748 (E_RNA) where: Base-Base interactions energy: -427.057 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.042 local terms energy: -161.424284 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -50.898 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: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -579.207228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.207228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.822050 (E_RNA) where: Base-Base interactions energy: -427.115 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.591 local terms energy: -152.196219 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -566.295565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.295565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.844729 (E_RNA) where: Base-Base interactions energy: -424.817 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.001 local terms energy: -142.026419 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -535.325788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.325788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.928234 (E_RNA) where: Base-Base interactions energy: -399.386 where: short stacking energy: -146.271 Base-Backbone interact. energy: -1.011 local terms energy: -135.530898 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -569.263480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727153 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.006 local terms energy: -148.849372 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -49.066 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: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -518.083515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.174715 (E_RNA) where: Base-Base interactions energy: -385.669 where: short stacking energy: -144.218 Base-Backbone interact. energy: 1.203 local terms energy: -134.783780 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -506.761411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.761411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.789174 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -138.659 Base-Backbone interact. energy: 7.990 local terms energy: -135.147645 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -470.254065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.254065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.075739 (E_RNA) where: Base-Base interactions energy: -349.662 where: short stacking energy: -114.608 Base-Backbone interact. energy: -0.181 local terms energy: -121.233085 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -33.750 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -609.354787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.354787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.523740 (E_RNA) where: Base-Base interactions energy: -447.425 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.001 local terms energy: -162.257775 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -600.099859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.099859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.394082 (E_RNA) where: Base-Base interactions energy: -442.781 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.004 local terms energy: -157.609487 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -597.983275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387514 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.000 local terms energy: -173.592787 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -570.492549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.492549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.310868 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.117 local terms energy: -144.427275 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -564.714707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.141162 (E_RNA) where: Base-Base interactions energy: -413.085 where: short stacking energy: -150.316 Base-Backbone interact. energy: -0.296 local terms energy: -153.301277 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -580.296525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.296525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.650015 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.003 local terms energy: -154.887883 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -550.338621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.338621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436873 (E_RNA) where: Base-Base interactions energy: -408.155 where: short stacking energy: -154.402 Base-Backbone interact. energy: 3.306 local terms energy: -146.587562 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -524.269516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.269516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.836189 (E_RNA) where: Base-Base interactions energy: -397.225 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.284 local terms energy: -127.925663 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -501.324193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.789764 (E_RNA) where: Base-Base interactions energy: -378.637 where: short stacking energy: -126.091 Base-Backbone interact. energy: -1.525 local terms energy: -122.627187 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -454.912024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.912024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.820440 (E_RNA) where: Base-Base interactions energy: -338.716 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.068 local terms energy: -120.035904 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -603.751769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.751769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.926355 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.030 local terms energy: -168.252217 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -51.431 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -603.847513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.943609 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.043 local terms energy: -159.930135 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.405 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -585.385612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.385612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965209 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.001 local terms energy: -152.568445 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -46.462 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: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -582.849547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.849547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319314 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.578 local terms energy: -149.424388 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -575.429260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.429260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.824452 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.001 local terms energy: -154.218821 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -564.896834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.896834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.244298 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.005 local terms energy: -153.873114 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -547.344625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.344625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.963168 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.034 local terms energy: -140.526883 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -505.031994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.031994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.431334 (E_RNA) where: Base-Base interactions energy: -373.251 where: short stacking energy: -137.761 Base-Backbone interact. energy: -0.601 local terms energy: -132.580041 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -507.878809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.878809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.124667 (E_RNA) where: Base-Base interactions energy: -374.768 where: short stacking energy: -134.766 Base-Backbone interact. energy: 0.961 local terms energy: -137.318037 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -452.260245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.260245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.461090 (E_RNA) where: Base-Base interactions energy: -348.697 where: short stacking energy: -130.007 Base-Backbone interact. energy: 1.019 local terms energy: -110.783965 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -609.317666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.317666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496540 (E_RNA) where: Base-Base interactions energy: -446.648 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.001 local terms energy: -162.848368 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -47.713 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -593.494204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.494204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881600 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.002 local terms energy: -158.982338 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -599.114852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.447423 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.239 local terms energy: -162.113522 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -594.011490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.011490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.292552 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -169.430 Base-Backbone interact. energy: -0.206 local terms energy: -161.191155 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.645 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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -582.922960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.922960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214013 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.076 local terms energy: -152.232263 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -534.692542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.692542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.283469 (E_RNA) where: Base-Base interactions energy: -394.425 where: short stacking energy: -136.457 Base-Backbone interact. energy: 1.044 local terms energy: -142.902548 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -560.097053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.097053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.178171 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.109 local terms energy: -149.554546 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -508.888735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.888735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.823220 (E_RNA) where: Base-Base interactions energy: -378.206 where: short stacking energy: -135.699 Base-Backbone interact. energy: 0.331 local terms energy: -131.947830 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -40.017 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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -499.961460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.961460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.535403 (E_RNA) where: Base-Base interactions energy: -373.730 where: short stacking energy: -141.440 Base-Backbone interact. energy: 1.671 local terms energy: -130.476668 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -482.343672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.343672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.723987 (E_RNA) where: Base-Base interactions energy: -371.772 where: short stacking energy: -133.700 Base-Backbone interact. energy: -0.252 local terms energy: -112.700080 where: bonds (distance) C4'-P energy: -8.767 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -608.202487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.202487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.402904 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.001 local terms energy: -166.529416 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -32.487 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -605.799487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.799487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.005142 (E_RNA) where: Base-Base interactions energy: -443.550 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.280 local terms energy: -162.175665 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.991 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -595.684587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.684587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.092768 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.009 local terms energy: -156.298917 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -585.525727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.525727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773384 (E_RNA) where: Base-Base interactions energy: -425.559 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.000 local terms energy: -160.214121 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -47.745 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: 188 Temperature: 1.100000 Total energy: -587.546637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096249 (E_RNA) where: Base-Base interactions energy: -434.975 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.001 local terms energy: -153.531332 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -540.211644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.985033 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -144.438 Base-Backbone interact. energy: -0.784 local terms energy: -141.996584 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -40.568 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -521.529395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.529395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.522309 (E_RNA) where: Base-Base interactions energy: -380.900 where: short stacking energy: -141.652 Base-Backbone interact. energy: -1.122 local terms energy: -140.500085 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -547.930120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.930120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.389566 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.308 local terms energy: -149.910394 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -502.893127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.893127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.456659 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.032 local terms energy: -123.077415 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -474.404819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.404819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.803161 (E_RNA) where: Base-Base interactions energy: -346.014 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.308 local terms energy: -133.481272 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -610.711558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.711558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.972910 (E_RNA) where: Base-Base interactions energy: -446.276 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.041 local terms energy: -164.655528 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.134 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: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -601.073888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.073888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.328287 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.123 local terms energy: -166.510328 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -605.002786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.002786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138606 (E_RNA) where: Base-Base interactions energy: -440.467 where: short stacking energy: -166.607 Base-Backbone interact. energy: -0.412 local terms energy: -164.258759 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -52.132 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -585.354485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.354485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.751626 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.001 local terms energy: -150.295431 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -574.359341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.359341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.815153 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.004 local terms energy: -154.095187 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -553.009394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.009394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.449649 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -155.104 Base-Backbone interact. energy: 0.663 local terms energy: -145.341007 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -514.455590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.455590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.040818 (E_RNA) where: Base-Base interactions energy: -384.091 where: short stacking energy: -138.602 Base-Backbone interact. energy: -0.130 local terms energy: -132.819374 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 2.585 (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: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -560.702967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.702967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.122730 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.598 local terms energy: -146.323044 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -48.646 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: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -519.775605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.775605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.010467 (E_RNA) where: Base-Base interactions energy: -386.002 where: short stacking energy: -145.937 Base-Backbone interact. energy: -0.685 local terms energy: -136.503247 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -490.739972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.739972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.838387 (E_RNA) where: Base-Base interactions energy: -355.641 where: short stacking energy: -133.548 Base-Backbone interact. energy: -1.358 local terms energy: -140.840266 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -35.289 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: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -603.434261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.434261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.633323 (E_RNA) where: Base-Base interactions energy: -444.902 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.003 local terms energy: -158.728622 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.366 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: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -603.958962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.958962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.063133 (E_RNA) where: Base-Base interactions energy: -442.632 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.278 local terms energy: -161.152816 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.923 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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -590.135407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.135407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490981 (E_RNA) where: Base-Base interactions energy: -441.116 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.004 local terms energy: -149.906143 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -588.609909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.609909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.718493 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.360 local terms energy: -163.832408 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.472 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -569.822862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.822862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289861 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.024 local terms energy: -147.529303 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -48.815 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -555.072807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.072807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.311263 (E_RNA) where: Base-Base interactions energy: -404.603 where: short stacking energy: -151.402 Base-Backbone interact. energy: -0.646 local terms energy: -151.062384 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -565.013490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.013490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.341363 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -160.611 Base-Backbone interact. energy: 0.742 local terms energy: -141.273024 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -519.937821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.937821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.639335 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -138.519 Base-Backbone interact. energy: -0.005 local terms energy: -140.805342 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 1.702 (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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -477.379411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.379411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.979031 (E_RNA) where: Base-Base interactions energy: -355.616 where: short stacking energy: -123.965 Base-Backbone interact. energy: 2.043 local terms energy: -126.405722 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -496.373378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.373378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.289450 (E_RNA) where: Base-Base interactions energy: -373.598 where: short stacking energy: -136.472 Base-Backbone interact. energy: 0.959 local terms energy: -128.292600 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -612.467227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.467227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642984 (E_RNA) where: Base-Base interactions energy: -448.847 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.005 local terms energy: -163.791571 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.181 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -600.789511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.789511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.124103 (E_RNA) where: Base-Base interactions energy: -453.949 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.001 local terms energy: -147.351891 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -594.954166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.954166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.155791 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.000 local terms energy: -153.938582 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -48.550 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -582.909200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.909200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215035 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.011 local terms energy: -156.547209 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -585.253807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.253807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679508 (E_RNA) where: Base-Base interactions energy: -430.556 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.414 local terms energy: -154.709087 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -569.052127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.052127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.312170 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -164.246 Base-Backbone interact. energy: -0.020 local terms energy: -133.278988 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -539.243034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.243034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.219315 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.951 local terms energy: -147.350990 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -480.752780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.752780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.983779 (E_RNA) where: Base-Base interactions energy: -361.540 where: short stacking energy: -136.772 Base-Backbone interact. energy: 0.606 local terms energy: -122.050011 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -31.362 Dist. restrs. and SS energy: 2.231 (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: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -495.970962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.970962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.854696 (E_RNA) where: Base-Base interactions energy: -383.003 where: short stacking energy: -138.411 Base-Backbone interact. energy: -1.501 local terms energy: -113.351053 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -503.922752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.922752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.354963 (E_RNA) where: Base-Base interactions energy: -375.085 where: short stacking energy: -138.907 Base-Backbone interact. energy: -0.203 local terms energy: -131.499876 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -604.714913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.714913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.873092 (E_RNA) where: Base-Base interactions energy: -436.816 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.003 local terms energy: -168.054708 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -51.392 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -600.268588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.268588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.492872 (E_RNA) where: Base-Base interactions energy: -442.431 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.240 local terms energy: -157.821942 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -600.597443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.597443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.512888 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.369 local terms energy: -163.820695 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -582.762636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949898 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.000 local terms energy: -154.148424 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -590.165719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.165719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.399313 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.001 local terms energy: -155.379175 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.593 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -551.208835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.208835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.711913 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -147.330 Base-Backbone interact. energy: -0.104 local terms energy: -144.055259 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -535.082173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.082173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.493932 (E_RNA) where: Base-Base interactions energy: -394.872 where: short stacking energy: -145.227 Base-Backbone interact. energy: -1.151 local terms energy: -140.471548 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -489.915037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.915037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.565622 (E_RNA) where: Base-Base interactions energy: -373.742 where: short stacking energy: -130.659 Base-Backbone interact. energy: -0.125 local terms energy: -117.699097 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 1.651 (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: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -510.672625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.672625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.866231 (E_RNA) where: Base-Base interactions energy: -381.604 where: short stacking energy: -141.223 Base-Backbone interact. energy: 0.941 local terms energy: -131.466023 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -486.442169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.442169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.668763 (E_RNA) where: Base-Base interactions energy: -355.764 where: short stacking energy: -133.589 Base-Backbone interact. energy: 12.898 local terms energy: -144.802802 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -604.270067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.270067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594858 (E_RNA) where: Base-Base interactions energy: -445.390 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.042 local terms energy: -159.162827 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -602.958623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.958623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.121271 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.098 local terms energy: -158.786631 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -51.448 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: 193 Temperature: 1.000000 Total energy: -598.034639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.034639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.105848 (E_RNA) where: Base-Base interactions energy: -444.810 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.001 local terms energy: -153.294999 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -52.253 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -587.777000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.777000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098947 (E_RNA) where: Base-Base interactions energy: -419.749 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.001 local terms energy: -168.349452 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -578.739116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.179838 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.002 local terms energy: -148.280765 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -547.537585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.307220 (E_RNA) where: Base-Base interactions energy: -404.661 where: short stacking energy: -154.131 Base-Backbone interact. energy: -1.980 local terms energy: -141.666302 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -535.288615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.288615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.713950 (E_RNA) where: Base-Base interactions energy: -403.728 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.043 local terms energy: -132.165745 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -513.294878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.294878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.575016 (E_RNA) where: Base-Base interactions energy: -370.950 where: short stacking energy: -132.936 Base-Backbone interact. energy: -0.498 local terms energy: -143.138232 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 1.280 (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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -480.219647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.219647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.797973 (E_RNA) where: Base-Base interactions energy: -365.170 where: short stacking energy: -119.136 Base-Backbone interact. energy: 5.480 local terms energy: -123.107701 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -501.620562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.620562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.802108 (E_RNA) where: Base-Base interactions energy: -367.535 where: short stacking energy: -135.822 Base-Backbone interact. energy: -0.924 local terms energy: -134.343476 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -610.463820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.463820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.654451 (E_RNA) where: Base-Base interactions energy: -448.382 where: short stacking energy: -173.351 Base-Backbone interact. energy: -0.004 local terms energy: -162.268541 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -602.056555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.056555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.212660 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.042 local terms energy: -163.848428 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -599.922581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.922581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.979896 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.001 local terms energy: -162.142183 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -582.042760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.042760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.452431 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.002 local terms energy: -160.476433 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -47.615 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: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -587.430007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731330 (E_RNA) where: Base-Base interactions energy: -429.098 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.001 local terms energy: -158.632668 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -543.361787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.361787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.259928 (E_RNA) where: Base-Base interactions energy: -398.082 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.316 local terms energy: -145.862391 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -552.708462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.164579 (E_RNA) where: Base-Base interactions energy: -408.703 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.002 local terms energy: -144.618016 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -509.335621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.335621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.585047 (E_RNA) where: Base-Base interactions energy: -375.076 where: short stacking energy: -142.825 Base-Backbone interact. energy: -0.448 local terms energy: -135.061041 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -488.631584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.631584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.899281 (E_RNA) where: Base-Base interactions energy: -365.762 where: short stacking energy: -132.704 Base-Backbone interact. energy: -0.034 local terms energy: -123.102824 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -493.771952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.771952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.085270 (E_RNA) where: Base-Base interactions energy: -364.938 where: short stacking energy: -130.479 Base-Backbone interact. energy: -0.124 local terms energy: -132.023540 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -600.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483915 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.156 local terms energy: -155.185405 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -598.530203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.530203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.624634 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.042 local terms energy: -162.718455 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -598.898216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.898216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157930 (E_RNA) where: Base-Base interactions energy: -443.153 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.001 local terms energy: -156.004250 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.505 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: 195 Temperature: 1.050000 Total energy: -588.892847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.892847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224351 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.000 local terms energy: -151.394671 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -582.639701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.639701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.774176 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.041 local terms energy: -148.864394 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -566.352568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.352568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.013673 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.029 local terms energy: -141.969733 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -46.467 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -531.045029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.045029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.676217 (E_RNA) where: Base-Base interactions energy: -390.308 where: short stacking energy: -148.017 Base-Backbone interact. energy: 1.180 local terms energy: -142.547398 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -503.183041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.183041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.357615 (E_RNA) where: Base-Base interactions energy: -376.464 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.271 local terms energy: -128.347277 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -495.152974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.152974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.098676 (E_RNA) where: Base-Base interactions energy: -373.086 where: short stacking energy: -137.624 Base-Backbone interact. energy: 1.699 local terms energy: -124.711297 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -475.002591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.002591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.852936 (E_RNA) where: Base-Base interactions energy: -347.775 where: short stacking energy: -131.803 Base-Backbone interact. energy: -1.001 local terms energy: -129.077018 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -607.850592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.850592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.023996 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.004 local terms energy: -169.965028 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -49.426 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: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -608.967538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.967538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.470197 (E_RNA) where: Base-Base interactions energy: -447.215 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.043 local terms energy: -162.212856 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -50.889 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: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -587.398753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550693 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.001 local terms energy: -157.864644 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -586.620976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.620976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.844840 (E_RNA) where: Base-Base interactions energy: -442.318 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.044 local terms energy: -144.483633 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -577.154137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400768 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.294 local terms energy: -156.017210 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -562.985682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.985682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.235451 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.112 local terms energy: -140.900235 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -509.242914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.242914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.938607 (E_RNA) where: Base-Base interactions energy: -380.783 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.154 local terms energy: -130.001499 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -525.196567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.196567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.025506 (E_RNA) where: Base-Base interactions energy: -379.978 where: short stacking energy: -134.221 Base-Backbone interact. energy: 0.234 local terms energy: -146.281469 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -499.722752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.722752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.076246 (E_RNA) where: Base-Base interactions energy: -370.631 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.076 local terms energy: -129.368943 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -468.488140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.488140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.974337 (E_RNA) where: Base-Base interactions energy: -358.003 where: short stacking energy: -128.148 Base-Backbone interact. energy: -0.107 local terms energy: -115.863827 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 5.486 (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: 197 Temperature: 0.900000 Total energy: -605.352617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.352617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.518185 (E_RNA) where: Base-Base interactions energy: -441.382 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.001 local terms energy: -164.135350 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.431 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -597.005516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.258283 (E_RNA) where: Base-Base interactions energy: -431.190 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.000 local terms energy: -166.067771 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -47.393 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -601.507595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.507595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.750117 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.122 local terms energy: -163.760531 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -577.419691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.419691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.789903 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.001 local terms energy: -150.736138 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -576.070452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.077111 (E_RNA) where: Base-Base interactions energy: -418.414 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.048 local terms energy: -157.615275 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.007 (S_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: 197 Temperature: 1.150000 Total energy: -520.677267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.677267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.702083 (E_RNA) where: Base-Base interactions energy: -386.197 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.646 local terms energy: -136.859065 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -557.672417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.672417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.932114 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -151.355 Base-Backbone interact. energy: -0.401 local terms energy: -141.547200 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.929 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -516.113870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.113870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.115560 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -145.057 Base-Backbone interact. energy: 0.901 local terms energy: -120.769991 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -501.725030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.725030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.830665 (E_RNA) where: Base-Base interactions energy: -366.975 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.129 local terms energy: -135.727086 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -482.703993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.703993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.022007 (E_RNA) where: Base-Base interactions energy: -364.787 where: short stacking energy: -128.264 Base-Backbone interact. energy: -0.541 local terms energy: -118.694066 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -604.828120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.828120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.431875 (E_RNA) where: Base-Base interactions energy: -440.241 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.787 local terms energy: -164.404014 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.833 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: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -608.469966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.469966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.521630 (E_RNA) where: Base-Base interactions energy: -442.783 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.122 local terms energy: -165.616698 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -601.438900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.438900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.877198 (E_RNA) where: Base-Base interactions energy: -439.254 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.001 local terms energy: -162.622454 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -580.577243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.577243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957162 (E_RNA) where: Base-Base interactions energy: -427.472 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.000 local terms energy: -153.484644 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -48.064 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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -541.205060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.205060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.343332 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -143.186 Base-Backbone interact. energy: -0.875 local terms energy: -141.629139 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -570.529825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.529825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.983830 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.002 local terms energy: -151.986732 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -47.195 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -542.104883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.531701 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -147.670 Base-Backbone interact. energy: -0.908 local terms energy: -135.874966 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -40.377 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: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -547.607091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.607091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.025726 (E_RNA) where: Base-Base interactions energy: -417.774 where: short stacking energy: -155.497 Base-Backbone interact. energy: 0.162 local terms energy: -130.413634 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -47.973 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: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -489.830106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.830106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.806538 (E_RNA) where: Base-Base interactions energy: -362.519 where: short stacking energy: -132.056 Base-Backbone interact. energy: 0.979 local terms energy: -129.266973 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -448.952550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.952550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.412196 (E_RNA) where: Base-Base interactions energy: -347.029 where: short stacking energy: -124.011 Base-Backbone interact. energy: 8.929 local terms energy: -115.311279 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -616.463978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.463978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.556171 (E_RNA) where: Base-Base interactions energy: -447.921 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.002 local terms energy: -168.633650 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -49.581 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -605.665810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.665810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.990052 (E_RNA) where: Base-Base interactions energy: -434.671 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.002 local terms energy: -171.317425 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -593.188916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.288712 (E_RNA) where: Base-Base interactions energy: -428.270 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.001 local terms energy: -165.017721 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -589.743955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.854237 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.001 local terms energy: -157.668442 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -46.786 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: 199 Temperature: 1.100000 Total energy: -552.464907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.464907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.878097 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -145.887 Base-Backbone interact. energy: -0.150 local terms energy: -147.343164 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -37.731 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: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -563.330781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.330781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.932038 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.010 local terms energy: -137.291059 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -48.476 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: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -550.057726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.057726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.278063 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -154.819 Base-Backbone interact. energy: 7.897 local terms energy: -143.443766 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -42.663 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: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -546.552971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.552971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.455108 (E_RNA) where: Base-Base interactions energy: -418.946 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.010 local terms energy: -131.647853 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -507.576939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.576939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.535092 (E_RNA) where: Base-Base interactions energy: -374.622 where: short stacking energy: -138.307 Base-Backbone interact. energy: 0.562 local terms energy: -136.474917 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -475.050564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.050564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.986908 (E_RNA) where: Base-Base interactions energy: -353.561 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.251 local terms energy: -124.174021 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -617.110203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.110203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.203949 (E_RNA) where: Base-Base interactions energy: -446.268 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.002 local terms energy: -170.934058 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -50.275 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: 200 Temperature: 0.950000 Total energy: -601.431299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610350 (E_RNA) where: Base-Base interactions energy: -443.357 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.002 local terms energy: -158.251431 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -586.155557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.463763 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.000 local terms energy: -152.253177 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -590.533570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.533570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.784839 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.002 local terms energy: -156.479384 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -584.559870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.559870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.034328 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.001 local terms energy: -153.436617 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -47.680 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -519.737624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.737624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.309334 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -139.833 Base-Backbone interact. energy: 1.468 local terms energy: -118.105308 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -553.769968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.769968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011829 (E_RNA) where: Base-Base interactions energy: -417.165 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.016 local terms energy: -138.254548 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -521.617714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.617714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.652012 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -142.856 Base-Backbone interact. energy: -0.042 local terms energy: -121.803139 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -489.006279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.006279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.504101 (E_RNA) where: Base-Base interactions energy: -365.454 where: short stacking energy: -130.507 Base-Backbone interact. energy: -0.294 local terms energy: -124.756553 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -485.030716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.030716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.690836 (E_RNA) where: Base-Base interactions energy: -362.680 where: short stacking energy: -129.021 Base-Backbone interact. energy: -0.901 local terms energy: -122.110057 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -38.678 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: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -604.821287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.821287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.033798 (E_RNA) where: Base-Base interactions energy: -440.857 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.000 local terms energy: -164.176106 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -601.643648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.825034 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.003 local terms energy: -164.983143 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.878 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -594.587085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.587085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.679439 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.001 local terms energy: -159.091995 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -51.529 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: 201 Temperature: 1.050000 Total energy: -587.357834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.357834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896637 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.001 local terms energy: -153.390142 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -579.788542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.788542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.049348 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.003 local terms energy: -145.710129 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -572.525668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.525668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.842836 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.048 local terms energy: -150.726198 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -527.190099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.190099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.642314 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -146.235 Base-Backbone interact. energy: 1.252 local terms energy: -133.105677 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -37.507 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: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -521.193964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.193964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.587072 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -141.726 Base-Backbone interact. energy: -0.962 local terms energy: -124.824295 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -485.126535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.126535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375448 (E_RNA) where: Base-Base interactions energy: -363.219 where: short stacking energy: -134.935 Base-Backbone interact. energy: 0.670 local terms energy: -123.827007 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -504.947914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.947914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.430867 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.044 local terms energy: -132.063969 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -605.041130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.041130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.071937 (E_RNA) where: Base-Base interactions energy: -434.654 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.000 local terms energy: -170.418020 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -51.250 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: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -605.455724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.455724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834366 (E_RNA) where: Base-Base interactions energy: -441.887 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.001 local terms energy: -163.945761 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.305 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -600.433119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.543468 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.242 local terms energy: -166.366650 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -51.055 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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -582.660222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.801178 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.001 local terms energy: -148.686062 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -48.904 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: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -581.254174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.254174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558646 (E_RNA) where: Base-Base interactions energy: -427.170 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.001 local terms energy: -154.387709 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -582.143596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.315025 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.002 local terms energy: -157.190569 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.171 (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: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -531.951300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.951300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.030771 (E_RNA) where: Base-Base interactions energy: -391.936 where: short stacking energy: -143.499 Base-Backbone interact. energy: -0.338 local terms energy: -142.513252 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -533.587687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.587687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.373122 (E_RNA) where: Base-Base interactions energy: -403.477 where: short stacking energy: -145.970 Base-Backbone interact. energy: 1.332 local terms energy: -132.228787 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -42.225 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -505.120437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.120437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.669455 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -144.486 Base-Backbone interact. energy: 4.345 local terms energy: -125.786938 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -474.900665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.900665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.868596 (E_RNA) where: Base-Base interactions energy: -345.245 where: short stacking energy: -123.760 Base-Backbone interact. energy: -1.490 local terms energy: -130.134030 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -613.026146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.026146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.160033 (E_RNA) where: Base-Base interactions energy: -448.568 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.241 local terms energy: -164.351714 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.673 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -606.678057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.678057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.768684 (E_RNA) where: Base-Base interactions energy: -435.636 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.482 local terms energy: -170.650172 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -592.453167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.762218 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.149 local terms energy: -165.704845 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -587.853159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.853159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133219 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -161.974 Base-Backbone interact. energy: -0.000 local terms energy: -160.387481 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -575.230374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.380311 (E_RNA) where: Base-Base interactions energy: -421.391 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.024 local terms energy: -153.964748 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -543.753510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.753510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.758730 (E_RNA) where: Base-Base interactions energy: -405.738 where: short stacking energy: -147.535 Base-Backbone interact. energy: 0.484 local terms energy: -140.504831 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -566.942026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.942026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.211029 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.010 local terms energy: -148.398171 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -50.938 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: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -504.033523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.033523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802686 (E_RNA) where: Base-Base interactions energy: -369.091 where: short stacking energy: -133.006 Base-Backbone interact. energy: 1.018 local terms energy: -138.729784 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -35.059 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -514.205684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.205684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.006144 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -144.824 Base-Backbone interact. energy: 0.752 local terms energy: -124.159729 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -39.775 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: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -478.863282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.863282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.121646 (E_RNA) where: Base-Base interactions energy: -352.701 where: short stacking energy: -125.267 Base-Backbone interact. energy: -0.558 local terms energy: -127.862970 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 2.258 (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: 204 Temperature: 0.900000 Total energy: -607.787853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.787853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976004 (E_RNA) where: Base-Base interactions energy: -438.118 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.041 local terms energy: -169.816340 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -50.645 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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -606.906790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.906790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.459392 (E_RNA) where: Base-Base interactions energy: -436.895 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.004 local terms energy: -170.559708 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -601.276816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.276816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.492488 (E_RNA) where: Base-Base interactions energy: -438.059 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.239 local terms energy: -163.194157 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -594.361052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.361052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490704 (E_RNA) where: Base-Base interactions energy: -434.100 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.001 local terms energy: -160.390618 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.444 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -591.727826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.727826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.219347 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.005 local terms energy: -168.282948 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -546.827057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.827057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.201313 (E_RNA) where: Base-Base interactions energy: -410.848 where: short stacking energy: -149.841 Base-Backbone interact. energy: 3.943 local terms energy: -140.402546 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -557.132056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.132056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.507374 (E_RNA) where: Base-Base interactions energy: -411.925 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.001 local terms energy: -145.581488 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -49.000 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -488.327433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.327433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.321531 (E_RNA) where: Base-Base interactions energy: -367.060 where: short stacking energy: -136.470 Base-Backbone interact. energy: -0.151 local terms energy: -122.110291 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -474.215160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.215160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.962116 (E_RNA) where: Base-Base interactions energy: -344.635 where: short stacking energy: -129.445 Base-Backbone interact. energy: 2.464 local terms energy: -133.791585 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -504.825842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.825842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.727294 (E_RNA) where: Base-Base interactions energy: -391.354 where: short stacking energy: -141.662 Base-Backbone interact. energy: 0.882 local terms energy: -115.255492 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -610.268388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.408335 (E_RNA) where: Base-Base interactions energy: -442.790 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.041 local terms energy: -167.577294 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -51.077 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -601.920355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.920355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.060882 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.294 local terms energy: -163.630017 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -585.501558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.501558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875952 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.290 local terms energy: -161.874936 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -50.099 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: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -577.976003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.466685 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.043 local terms energy: -143.906930 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -581.131845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.229594 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.239 local terms energy: -157.288962 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -557.901435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.901435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.389471 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -156.010 Base-Backbone interact. energy: 1.109 local terms energy: -146.145095 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -534.789803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.789803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.744905 (E_RNA) where: Base-Base interactions energy: -397.386 where: short stacking energy: -146.049 Base-Backbone interact. energy: 0.238 local terms energy: -139.217411 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -484.918884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.918884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.942485 (E_RNA) where: Base-Base interactions energy: -360.445 where: short stacking energy: -128.117 Base-Backbone interact. energy: 0.731 local terms energy: -130.227690 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -497.180696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.180696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.661452 (E_RNA) where: Base-Base interactions energy: -385.527 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.100 local terms energy: -113.034846 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -515.147599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.147599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.111145 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.450 local terms energy: -127.837614 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -608.999795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.999795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030503 (E_RNA) where: Base-Base interactions energy: -448.577 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.164 local terms energy: -160.288627 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -51.576 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -601.339867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701211 (E_RNA) where: Base-Base interactions energy: -433.914 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.003 local terms energy: -167.784129 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -52.054 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: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -593.788144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.788144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.895291 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.001 local terms energy: -163.812561 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.821 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: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -579.440295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.440295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.684819 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.009 local terms energy: -144.400403 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -576.800625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.800625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205291 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.001 local terms energy: -152.428050 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -47.415 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: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -566.624555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.624555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.778275 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.015 local terms energy: -150.070603 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -49.088 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -523.597219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.597219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.074697 (E_RNA) where: Base-Base interactions energy: -391.495 where: short stacking energy: -138.338 Base-Backbone interact. energy: 0.260 local terms energy: -132.839679 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -495.502839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.502839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.290905 (E_RNA) where: Base-Base interactions energy: -361.523 where: short stacking energy: -131.603 Base-Backbone interact. energy: -0.264 local terms energy: -135.503358 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -513.340548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.340548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.887097 (E_RNA) where: Base-Base interactions energy: -390.094 where: short stacking energy: -141.612 Base-Backbone interact. energy: -0.545 local terms energy: -125.000693 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -502.095240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.095240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.820000 (E_RNA) where: Base-Base interactions energy: -388.367 where: short stacking energy: -133.191 Base-Backbone interact. energy: 0.305 local terms energy: -115.758131 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -607.544664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.544664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.996266 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.001 local terms energy: -163.778566 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -608.263442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.263442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.599682 (E_RNA) where: Base-Base interactions energy: -445.201 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.157 local terms energy: -163.241690 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.255 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: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -596.025533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.134528 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -173.021 Base-Backbone interact. energy: -0.004 local terms energy: -151.905498 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -50.281 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -585.878261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.878261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203254 (E_RNA) where: Base-Base interactions energy: -432.341 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.001 local terms energy: -153.861470 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -575.567708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.567708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.984271 (E_RNA) where: Base-Base interactions energy: -424.563 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.071 local terms energy: -151.350260 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -567.388405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.388405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554113 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.255 local terms energy: -145.674035 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -48.446 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: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -539.995262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.995262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544579 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -144.275 Base-Backbone interact. energy: 2.192 local terms energy: -133.676955 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -523.113681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.113681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.028704 (E_RNA) where: Base-Base interactions energy: -388.343 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.148 local terms energy: -135.537148 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -473.331538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.331538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.613792 (E_RNA) where: Base-Base interactions energy: -356.082 where: short stacking energy: -130.276 Base-Backbone interact. energy: 0.334 local terms energy: -123.865688 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -490.918252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.918252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.425183 (E_RNA) where: Base-Base interactions energy: -367.730 where: short stacking energy: -132.717 Base-Backbone interact. energy: -0.698 local terms energy: -122.997122 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -611.551099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.551099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.773785 (E_RNA) where: Base-Base interactions energy: -446.508 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.122 local terms energy: -165.142959 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.244 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: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -596.268726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.268726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768279 (E_RNA) where: Base-Base interactions energy: -441.472 where: short stacking energy: -169.757 Base-Backbone interact. energy: -0.001 local terms energy: -155.296043 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -598.336123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.336123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.529102 (E_RNA) where: Base-Base interactions energy: -444.632 where: short stacking energy: -170.250 Base-Backbone interact. energy: -0.042 local terms energy: -153.855571 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -51.412 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: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -599.102341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.335346 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.577 local terms energy: -162.875668 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -582.101132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628612 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.001 local terms energy: -152.715566 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -47.490 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: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -570.573810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.573810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778380 (E_RNA) where: Base-Base interactions energy: -421.149 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.019 local terms energy: -149.610628 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -49.832 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: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -548.469003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.469003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.310894 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.443 local terms energy: -147.782987 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -516.298730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.298730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.325920 (E_RNA) where: Base-Base interactions energy: -384.754 where: short stacking energy: -132.331 Base-Backbone interact. energy: 1.664 local terms energy: -135.236240 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -498.219839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.219839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.353653 (E_RNA) where: Base-Base interactions energy: -367.888 where: short stacking energy: -130.234 Base-Backbone interact. energy: 0.824 local terms energy: -132.289549 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -481.294697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.294697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.159191 (E_RNA) where: Base-Base interactions energy: -357.093 where: short stacking energy: -126.989 Base-Backbone interact. energy: 2.543 local terms energy: -127.610005 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -31.855 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: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -608.452404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.452404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.586736 (E_RNA) where: Base-Base interactions energy: -446.859 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.002 local terms energy: -161.725303 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -49.326 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -600.764078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.764078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248750 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.122 local terms energy: -168.582787 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -49.056 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: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -590.922021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.922021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.414450 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.000 local terms energy: -166.130296 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -587.323484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.323484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.488408 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.042 local terms energy: -154.592464 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -572.128242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.128242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.713727 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.248 local terms energy: -155.425888 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -543.948444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.948444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.361930 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -149.560 Base-Backbone interact. energy: -1.400 local terms energy: -132.895252 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -558.769017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.769017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.980548 (E_RNA) where: Base-Base interactions energy: -416.292 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.137 local terms energy: -142.985059 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -523.846818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.846818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.589208 (E_RNA) where: Base-Base interactions energy: -386.794 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.749 local terms energy: -137.047012 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -482.423214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.423214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.659801 (E_RNA) where: Base-Base interactions energy: -355.257 where: short stacking energy: -122.364 Base-Backbone interact. energy: 1.635 local terms energy: -130.037377 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -34.100 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -488.818572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.818572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.161977 (E_RNA) where: Base-Base interactions energy: -357.749 where: short stacking energy: -128.120 Base-Backbone interact. energy: -0.654 local terms energy: -135.758927 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -613.307197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.307197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.367671 (E_RNA) where: Base-Base interactions energy: -444.465 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.000 local terms energy: -168.902950 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -51.471 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -608.306182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.306182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.511933 (E_RNA) where: Base-Base interactions energy: -443.443 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.001 local terms energy: -165.067831 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -604.023948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.023948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.198220 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -173.644 Base-Backbone interact. energy: -0.001 local terms energy: -161.639242 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -587.854170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.854170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.118045 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.161 local terms energy: -160.180148 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.982 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: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -578.598193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.598193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.733628 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.165 local terms energy: -165.171062 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -529.622525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.622525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.655689 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -149.500 Base-Backbone interact. energy: 1.563 local terms energy: -135.939943 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -572.339171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670466 (E_RNA) where: Base-Base interactions energy: -422.740 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.004 local terms energy: -149.926660 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -527.312211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.923261 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -140.052 Base-Backbone interact. energy: 14.086 local terms energy: -139.185231 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -496.874302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.874302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.398850 (E_RNA) where: Base-Base interactions energy: -372.129 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.171 local terms energy: -128.098730 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -493.593789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.593789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.525210 (E_RNA) where: Base-Base interactions energy: -374.888 where: short stacking energy: -144.338 Base-Backbone interact. energy: 5.035 local terms energy: -125.672702 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -39.080 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: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -604.227975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.227975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520451 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.254 local terms energy: -164.678779 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -607.519875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.519875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.608486 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.042 local terms energy: -164.356829 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -590.895919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.895919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356278 (E_RNA) where: Base-Base interactions energy: -431.396 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.000 local terms energy: -159.959878 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -48.871 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: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -590.389376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.389376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.959658 (E_RNA) where: Base-Base interactions energy: -422.415 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.697 local terms energy: -167.847323 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.071 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -569.346119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.346119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.041448 (E_RNA) where: Base-Base interactions energy: -421.230 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.001 local terms energy: -148.810300 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -47.882 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: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -566.828971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.828971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.172823 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.071 local terms energy: -152.738487 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -521.148096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.148096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.776319 (E_RNA) where: Base-Base interactions energy: -390.882 where: short stacking energy: -141.754 Base-Backbone interact. energy: 0.290 local terms energy: -132.777294 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -505.207139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.207139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.943712 (E_RNA) where: Base-Base interactions energy: -392.040 where: short stacking energy: -141.486 Base-Backbone interact. energy: 5.622 local terms energy: -119.526071 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -491.848590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.848590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.113838 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -136.470 Base-Backbone interact. energy: 0.337 local terms energy: -121.445477 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -480.359253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.359253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.138797 (E_RNA) where: Base-Base interactions energy: -362.289 where: short stacking energy: -130.742 Base-Backbone interact. energy: 1.237 local terms energy: -120.086712 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -606.318022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.318022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.494644 (E_RNA) where: Base-Base interactions energy: -449.559 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.005 local terms energy: -156.930834 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.949 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -593.046880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.344098 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.156 local terms energy: -161.296587 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.849 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -598.860474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.860474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.078486 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.001 local terms energy: -159.614579 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -593.296882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.296882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.702434 (E_RNA) where: Base-Base interactions energy: -427.356 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.001 local terms energy: -166.344898 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -573.980213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.980213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175285 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.000 local terms energy: -146.139312 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -47.503 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: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -564.327208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.327208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.441455 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.016 local terms energy: -138.790203 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -530.405344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.405344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.412193 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -150.251 Base-Backbone interact. energy: 1.437 local terms energy: -133.207505 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -532.324496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.324496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.040636 (E_RNA) where: Base-Base interactions energy: -390.417 where: short stacking energy: -144.219 Base-Backbone interact. energy: 0.285 local terms energy: -143.685312 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -495.258905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.258905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.721476 (E_RNA) where: Base-Base interactions energy: -385.939 where: short stacking energy: -136.688 Base-Backbone interact. energy: 2.263 local terms energy: -113.045088 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -482.480570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.480570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.202781 (E_RNA) where: Base-Base interactions energy: -362.252 where: short stacking energy: -138.444 Base-Backbone interact. energy: -0.063 local terms energy: -121.888036 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -601.620331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.620331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.962190 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.001 local terms energy: -167.205749 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.454 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -606.199595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.199595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.471186 (E_RNA) where: Base-Base interactions energy: -443.697 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.001 local terms energy: -162.773414 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.239 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -594.085047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.174455 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.410 local terms energy: -166.589927 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.974 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -592.992633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325280 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.124 local terms energy: -156.792568 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -47.758 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: 213 Temperature: 1.100000 Total energy: -567.680597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.680597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.169832 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.002 local terms energy: -154.985333 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -48.874 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: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -546.506313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.506313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.142902 (E_RNA) where: Base-Base interactions energy: -410.196 where: short stacking energy: -148.930 Base-Backbone interact. energy: 0.369 local terms energy: -137.315703 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -39.763 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: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -553.344723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.344723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737806 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.005 local terms energy: -128.856359 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -9.568 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -525.793574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.793574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.437903 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -146.409 Base-Backbone interact. energy: 1.811 local terms energy: -127.285906 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -499.507228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.507228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.956900 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -131.962 Base-Backbone interact. energy: 0.650 local terms energy: -139.494295 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -492.681685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.681685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.491164 (E_RNA) where: Base-Base interactions energy: -373.113 where: short stacking energy: -140.915 Base-Backbone interact. energy: 1.377 local terms energy: -122.755135 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -35.710 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -611.824417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.824417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.115734 (E_RNA) where: Base-Base interactions energy: -443.734 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.001 local terms energy: -168.380593 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.872 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: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -597.850324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.850324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185142 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.003 local terms energy: -160.739286 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -51.649 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -594.897807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.897807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197396 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.001 local terms energy: -161.310065 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -584.455584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.635124 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.001 local terms energy: -146.937383 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -47.628 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: 214 Temperature: 1.100000 Total energy: -567.300746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.690803 (E_RNA) where: Base-Base interactions energy: -416.213 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.004 local terms energy: -151.474348 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -548.489169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.489169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.503755 (E_RNA) where: Base-Base interactions energy: -401.344 where: short stacking energy: -146.271 Base-Backbone interact. energy: 1.784 local terms energy: -151.153819 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -535.826823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.826823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.578907 (E_RNA) where: Base-Base interactions energy: -394.631 where: short stacking energy: -147.714 Base-Backbone interact. energy: -3.078 local terms energy: -140.869640 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 2.752 (S_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: 214 Temperature: 1.250000 Total energy: -554.522908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.522908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.018146 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.002 local terms energy: -144.327102 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -48.653 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: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -499.641339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.641339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.628058 (E_RNA) where: Base-Base interactions energy: -374.743 where: short stacking energy: -139.832 Base-Backbone interact. energy: 0.746 local terms energy: -127.630923 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -492.432519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.432519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254636 (E_RNA) where: Base-Base interactions energy: -366.653 where: short stacking energy: -128.079 Base-Backbone interact. energy: -0.495 local terms energy: -126.106265 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -35.616 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: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -609.828954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.828954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.037663 (E_RNA) where: Base-Base interactions energy: -450.571 where: short stacking energy: -173.165 Base-Backbone interact. energy: -0.290 local terms energy: -159.175760 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.056 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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -597.648086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.648086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.684520 (E_RNA) where: Base-Base interactions energy: -437.564 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.341 local terms energy: -159.779457 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -591.834524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.834524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.207942 (E_RNA) where: Base-Base interactions energy: -440.257 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.002 local terms energy: -151.949109 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -588.787057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146348 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.002 local terms energy: -161.215275 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -582.012090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665636 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.001 local terms energy: -168.162123 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -52.210 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -551.477067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.477067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.280087 (E_RNA) where: Base-Base interactions energy: -411.519 where: short stacking energy: -147.126 Base-Backbone interact. energy: -0.796 local terms energy: -139.965394 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -42.463 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -520.902287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.902287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.390080 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -139.491 Base-Backbone interact. energy: 7.551 local terms energy: -135.009300 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -38.474 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: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -508.295098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.295098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.033067 (E_RNA) where: Base-Base interactions energy: -401.697 where: short stacking energy: -146.694 Base-Backbone interact. energy: -0.387 local terms energy: -110.949339 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 4.738 (S_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: 215 Temperature: 1.300000 Total energy: -542.273414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.273414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799009 (E_RNA) where: Base-Base interactions energy: -406.235 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.002 local terms energy: -136.562433 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -8.029 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -48.759 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: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -486.036099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.036099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.530739 (E_RNA) where: Base-Base interactions energy: -361.393 where: short stacking energy: -127.342 Base-Backbone interact. energy: -1.810 local terms energy: -126.327865 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -608.345394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.345394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.435038 (E_RNA) where: Base-Base interactions energy: -445.960 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.001 local terms energy: -162.474779 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -602.185336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.185336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.320484 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.908 local terms energy: -171.521127 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -49.769 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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -589.947161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.947161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.635512 (E_RNA) where: Base-Base interactions energy: -424.292 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.002 local terms energy: -166.341975 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.413514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.568184 (E_RNA) where: Base-Base interactions energy: -431.571 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.001 local terms energy: -156.996217 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -584.147057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.147057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894622 (E_RNA) where: Base-Base interactions energy: -424.945 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.864 local terms energy: -159.085800 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -551.680992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.680992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.278017 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.350 local terms energy: -144.941242 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -521.702769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.702769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.961582 (E_RNA) where: Base-Base interactions energy: -386.223 where: short stacking energy: -141.526 Base-Backbone interact. energy: 0.544 local terms energy: -138.282472 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -509.463294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.463294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.923171 (E_RNA) where: Base-Base interactions energy: -382.858 where: short stacking energy: -139.138 Base-Backbone interact. energy: -0.298 local terms energy: -128.401128 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -504.699474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.699474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.182740 (E_RNA) where: Base-Base interactions energy: -387.580 where: short stacking energy: -131.965 Base-Backbone interact. energy: 4.873 local terms energy: -123.475536 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -512.671175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.671175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.545403 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.637 local terms energy: -122.091337 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -43.928 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: 217 Temperature: 0.900000 Total energy: -604.740727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.802167 (E_RNA) where: Base-Base interactions energy: -437.437 where: short stacking energy: -162.675 Base-Backbone interact. energy: -1.100 local terms energy: -166.264517 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -591.882932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.882932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.124360 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.010 local terms energy: -153.817798 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -585.215428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.215428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.713611 (E_RNA) where: Base-Base interactions energy: -431.762 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.001 local terms energy: -153.950428 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -46.983 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -588.941307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.941307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.077062 (E_RNA) where: Base-Base interactions energy: -436.702 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.123 local terms energy: -152.252066 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -50.958 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: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -577.475909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.475909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.860326 (E_RNA) where: Base-Base interactions energy: -428.155 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.002 local terms energy: -149.703995 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -535.230067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.230067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.225469 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -146.854 Base-Backbone interact. energy: 0.307 local terms energy: -146.380421 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -527.284496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.284496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.098642 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -147.570 Base-Backbone interact. energy: 3.098 local terms energy: -134.961507 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -39.334 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: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -518.611441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.611441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.798567 (E_RNA) where: Base-Base interactions energy: -394.038 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.289 local terms energy: -125.472437 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 1.187 (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: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -511.983009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.983009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.959707 (E_RNA) where: Base-Base interactions energy: -382.696 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.695 local terms energy: -137.574491 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -529.258571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.258571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.727564 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.077 local terms energy: -126.282510 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -47.020 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: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -604.729735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.729735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.819571 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.003 local terms energy: -171.399386 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.524 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -600.372450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.372450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.508064 (E_RNA) where: Base-Base interactions energy: -441.767 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.001 local terms energy: -158.739607 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -600.302162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.424949 (E_RNA) where: Base-Base interactions energy: -439.741 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.007 local terms energy: -160.677556 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -586.720358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.720358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.085038 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.058 local terms energy: -155.551667 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -580.365708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618617 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.169 local terms energy: -158.820318 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -49.184 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -554.002491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.002491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.335435 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.572 local terms energy: -140.331099 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -535.106908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.106908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.724001 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -142.744 Base-Backbone interact. energy: -0.177 local terms energy: -133.132125 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -524.002983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.002983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.352513 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.250 local terms energy: -124.966927 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -36.907 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: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -543.257050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.257050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.797537 (E_RNA) where: Base-Base interactions energy: -408.844 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.631 local terms energy: -134.322672 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -46.893 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: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -507.427400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.427400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.640953 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -141.452 Base-Backbone interact. energy: 1.027 local terms energy: -127.228606 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -598.568111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.568111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170063 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.002 local terms energy: -162.238562 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -48.940 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: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -602.291183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.291183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.735827 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.000 local terms energy: -162.818628 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -593.554487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.554487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.735224 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.291 local terms energy: -164.709813 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -589.695667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.695667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.116206 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.240 local terms energy: -153.049909 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -584.714620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.714620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.899251 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.043 local terms energy: -154.062218 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -47.610 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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -534.279849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.279849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.954555 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -145.972 Base-Backbone interact. energy: 2.179 local terms energy: -128.543200 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -38.118 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: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -540.661091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.661091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.436603 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -148.724 Base-Backbone interact. energy: 2.736 local terms energy: -140.413683 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -40.035 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -529.388402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.388402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.102940 (E_RNA) where: Base-Base interactions energy: -400.935 where: short stacking energy: -146.219 Base-Backbone interact. energy: 2.546 local terms energy: -131.714237 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -40.672 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -538.000498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.000498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.637215 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.001 local terms energy: -141.976833 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -510.198807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.198807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814342 (E_RNA) where: Base-Base interactions energy: -393.007 where: short stacking energy: -141.690 Base-Backbone interact. energy: 1.712 local terms energy: -122.760233 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -607.679349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.679349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.830991 (E_RNA) where: Base-Base interactions energy: -446.020 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.157 local terms energy: -161.654065 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -607.560394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.560394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923104 (E_RNA) where: Base-Base interactions energy: -450.210 where: short stacking energy: -174.420 Base-Backbone interact. energy: -0.000 local terms energy: -157.712964 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -591.780227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.055105 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.278 local terms energy: -153.813176 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -593.422487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.422487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940302 (E_RNA) where: Base-Base interactions energy: -441.737 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.000 local terms energy: -152.202828 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -588.710322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920844 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.002 local terms energy: -160.655789 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.587 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: 220 Temperature: 1.150000 Total energy: -543.878642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.878642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.490386 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -146.178 Base-Backbone interact. energy: 1.573 local terms energy: -138.088732 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -40.521 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: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -534.011346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.011346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.742859 (E_RNA) where: Base-Base interactions energy: -402.969 where: short stacking energy: -149.240 Base-Backbone interact. energy: -0.373 local terms energy: -131.400715 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -505.556192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.556192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.192385 (E_RNA) where: Base-Base interactions energy: -376.958 where: short stacking energy: -139.279 Base-Backbone interact. energy: -1.122 local terms energy: -134.112124 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 6.636 (S_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: 220 Temperature: 1.300000 Total energy: -558.843530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.843530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.135805 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.011 local terms energy: -136.227785 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -488.121676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.121676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.496847 (E_RNA) where: Base-Base interactions energy: -361.409 where: short stacking energy: -136.678 Base-Backbone interact. energy: 0.363 local terms energy: -130.684750 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -605.548973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.548973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102045 (E_RNA) where: Base-Base interactions energy: -446.640 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.238 local terms energy: -159.223301 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -601.446944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.446944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869898 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.164 local terms energy: -161.078463 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -49.484 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -601.471073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.471073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.690978 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.001 local terms energy: -161.798682 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.140 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: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -582.705873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.008205 (E_RNA) where: Base-Base interactions energy: -432.116 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.001 local terms energy: -150.891535 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -581.341655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.341655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.615554 (E_RNA) where: Base-Base interactions energy: -430.096 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.000 local terms energy: -151.519323 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -530.641738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.641738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.522721 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -148.946 Base-Backbone interact. energy: 4.150 local terms energy: -138.593901 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -522.131539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.131539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.289288 (E_RNA) where: Base-Base interactions energy: -380.948 where: short stacking energy: -137.338 Base-Backbone interact. energy: -0.390 local terms energy: -142.951855 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -562.717726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.717726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.963658 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.012 local terms energy: -141.642185 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -47.249 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: 221 Temperature: 1.300000 Total energy: -507.353910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.353910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.146390 (E_RNA) where: Base-Base interactions energy: -382.569 where: short stacking energy: -136.324 Base-Backbone interact. energy: 1.393 local terms energy: -126.970608 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -494.265703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.265703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.533727 (E_RNA) where: Base-Base interactions energy: -364.558 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.507 local terms energy: -133.001155 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -605.430576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.430576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.598025 (E_RNA) where: Base-Base interactions energy: -445.881 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.001 local terms energy: -159.715595 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -604.926326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.926326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.203076 (E_RNA) where: Base-Base interactions energy: -450.960 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.001 local terms energy: -154.242058 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.294 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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -594.386853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.386853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704610 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.241 local terms energy: -160.885372 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -580.378990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.378990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.508725 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.123 local terms energy: -156.030564 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -46.582 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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -578.770926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092261 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.001 local terms energy: -151.628369 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -540.154475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.525924 (E_RNA) where: Base-Base interactions energy: -404.362 where: short stacking energy: -143.244 Base-Backbone interact. energy: 0.477 local terms energy: -136.814672 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -579.376228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.376228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.507314 (E_RNA) where: Base-Base interactions energy: -430.802 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.001 local terms energy: -148.704735 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -517.400659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.400659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.464124 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -143.583 Base-Backbone interact. energy: 0.952 local terms energy: -113.319859 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -8.685 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -499.963639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.963639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.214188 (E_RNA) where: Base-Base interactions energy: -379.003 where: short stacking energy: -139.840 Base-Backbone interact. energy: -1.187 local terms energy: -122.023967 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -9.153 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -475.390080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.390080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.206694 (E_RNA) where: Base-Base interactions energy: -362.251 where: short stacking energy: -128.827 Base-Backbone interact. energy: 0.452 local terms energy: -121.114395 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.706 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -605.333382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.333382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.649880 (E_RNA) where: Base-Base interactions energy: -443.456 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.123 local terms energy: -162.071724 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -49.879 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: 223 Temperature: 0.950000 Total energy: -597.803094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.803094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.921854 (E_RNA) where: Base-Base interactions energy: -443.504 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.000 local terms energy: -154.417158 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -592.309544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.309544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.716778 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.321 local terms energy: -157.176353 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -48.734 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: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -586.347351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.347351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.927884 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.124 local terms energy: -158.428209 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.928 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: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -589.655184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.655184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986844 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.000 local terms energy: -157.843045 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -579.454729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.775847 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.000 local terms energy: -154.412173 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -534.977613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.977613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.951585 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -141.222 Base-Backbone interact. energy: 0.004 local terms energy: -145.671555 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -504.488171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.488171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.978008 (E_RNA) where: Base-Base interactions energy: -380.524 where: short stacking energy: -145.090 Base-Backbone interact. energy: 2.670 local terms energy: -128.124183 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -487.939853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.939853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.548427 (E_RNA) where: Base-Base interactions energy: -368.183 where: short stacking energy: -133.289 Base-Backbone interact. energy: 0.501 local terms energy: -125.865943 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. 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: -484.419030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.419030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.532115 (E_RNA) where: Base-Base interactions energy: -363.554 where: short stacking energy: -137.974 Base-Backbone interact. energy: -0.359 local terms energy: -129.664478 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -611.963008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.963008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.122075 (E_RNA) where: Base-Base interactions energy: -446.144 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.000 local terms energy: -165.977991 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -602.537769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.537769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.806026 (E_RNA) where: Base-Base interactions energy: -443.748 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.005 local terms energy: -159.053201 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -590.208298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.208298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.450511 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.000 local terms energy: -154.651770 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.733 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -587.731862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.731862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.885645 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.002 local terms energy: -157.254563 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -580.606459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.606459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.713932 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.000 local terms energy: -146.881755 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -573.844825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.844825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.208260 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.000 local terms energy: -149.808176 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -49.515 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: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -528.837437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.837437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.822520 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -145.675 Base-Backbone interact. energy: 2.393 local terms energy: -132.656598 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -519.686515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.686515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.778666 (E_RNA) where: Base-Base interactions energy: -378.515 where: short stacking energy: -133.320 Base-Backbone interact. energy: 0.167 local terms energy: -143.430845 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -479.511211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.511211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.739568 (E_RNA) where: Base-Base interactions energy: -361.696 where: short stacking energy: -133.360 Base-Backbone interact. energy: -1.503 local terms energy: -120.679768 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -489.194850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.194850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511851 (E_RNA) where: Base-Base interactions energy: -364.183 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.646 local terms energy: -131.682817 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 7.317 (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: 225 Temperature: 0.900000 Total energy: -606.942299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.942299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.119622 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.001 local terms energy: -167.507779 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.321 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: 225 Temperature: 0.950000 Total energy: -600.993903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.053975 (E_RNA) where: Base-Base interactions energy: -444.260 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.000 local terms energy: -156.793903 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.129 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -594.257834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.257834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.661772 (E_RNA) where: Base-Base interactions energy: -435.910 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.000 local terms energy: -158.751799 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -51.112 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: 225 Temperature: 1.050000 Total energy: -588.975876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.052400 (E_RNA) where: Base-Base interactions energy: -437.941 where: short stacking energy: -161.035 Base-Backbone interact. energy: 0.410 local terms energy: -151.521585 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.900 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -575.370608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.370608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510889 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.007 local terms energy: -150.510274 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -582.362328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.362328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.694189 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.001 local terms energy: -155.679368 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -521.434029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.434029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.481325 (E_RNA) where: Base-Base interactions energy: -384.099 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.582 local terms energy: -138.799862 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -517.826897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.826897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.463656 (E_RNA) where: Base-Base interactions energy: -392.498 where: short stacking energy: -145.908 Base-Backbone interact. energy: -1.191 local terms energy: -126.774451 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -487.270787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.270787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.563999 (E_RNA) where: Base-Base interactions energy: -360.914 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.613 local terms energy: -129.055312 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -487.008286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.008286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.043674 (E_RNA) where: Base-Base interactions energy: -375.078 where: short stacking energy: -137.572 Base-Backbone interact. energy: 3.133 local terms energy: -116.098903 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -602.165285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.165285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.293019 (E_RNA) where: Base-Base interactions energy: -434.637 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.243 local terms energy: -167.413960 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.695 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: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -592.654456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.654456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.207607 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.280 local terms energy: -158.712380 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -595.431129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.431129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.653607 (E_RNA) where: Base-Base interactions energy: -434.304 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.042 local terms energy: -161.307538 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -51.990 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -584.470509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.470509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.023822 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.004 local terms energy: -151.545761 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -578.759717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.759717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230584 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.576 local terms energy: -152.250260 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.116 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: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -571.685608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.685608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.433284 (E_RNA) where: Base-Base interactions energy: -417.126 where: short stacking energy: -158.255 Base-Backbone interact. energy: -0.578 local terms energy: -154.729198 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -522.974656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.974656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.375881 (E_RNA) where: Base-Base interactions energy: -383.224 where: short stacking energy: -142.498 Base-Backbone interact. energy: 1.527 local terms energy: -141.679011 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -503.587775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.587775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.504368 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -141.866 Base-Backbone interact. energy: 1.815 local terms energy: -119.287577 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -35.472 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: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -507.046235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.046235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.283781 (E_RNA) where: Base-Base interactions energy: -380.571 where: short stacking energy: -139.440 Base-Backbone interact. energy: -0.350 local terms energy: -130.361948 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -505.522664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.522664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.791583 (E_RNA) where: Base-Base interactions energy: -379.253 where: short stacking energy: -133.562 Base-Backbone interact. energy: 0.290 local terms energy: -126.828374 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -38.221 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -602.947203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.947203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.050932 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.043 local terms energy: -158.864902 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -596.082699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.082699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.375444 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.416 local terms energy: -162.857945 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -589.374101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967008 (E_RNA) where: Base-Base interactions energy: -435.252 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.241 local terms energy: -154.474023 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -594.671608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.041237 (E_RNA) where: Base-Base interactions energy: -437.594 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.003 local terms energy: -157.443883 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -577.886110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323021 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.000 local terms energy: -146.113675 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -558.665713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.665713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.652331 (E_RNA) where: Base-Base interactions energy: -418.960 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.241 local terms energy: -140.450945 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -511.678072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.678072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.707093 (E_RNA) where: Base-Base interactions energy: -377.669 where: short stacking energy: -133.075 Base-Backbone interact. energy: -0.319 local terms energy: -135.719117 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 2.029 (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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -500.052073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.052073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.927625 (E_RNA) where: Base-Base interactions energy: -370.999 where: short stacking energy: -129.400 Base-Backbone interact. energy: 3.112 local terms energy: -137.041028 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -41.161 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -490.678426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.678426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.373909 (E_RNA) where: Base-Base interactions energy: -362.466 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.463 local terms energy: -128.444473 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -469.402616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.402616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.396468 (E_RNA) where: Base-Base interactions energy: -354.779 where: short stacking energy: -133.089 Base-Backbone interact. energy: 1.516 local terms energy: -123.133343 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -604.171650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.171650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.244570 (E_RNA) where: Base-Base interactions energy: -448.001 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.002 local terms energy: -156.242301 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.610 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -601.550405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.550405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592129 (E_RNA) where: Base-Base interactions energy: -442.618 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.000 local terms energy: -158.974007 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -598.067071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.067071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.369580 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.002 local terms energy: -159.318132 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -50.108 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -589.245177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.245177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.607820 (E_RNA) where: Base-Base interactions energy: -424.963 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.000 local terms energy: -164.644101 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -576.994579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.351544 (E_RNA) where: Base-Base interactions energy: -419.677 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.001 local terms energy: -157.673826 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -563.509934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.509934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.148255 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.002 local terms energy: -140.957798 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -518.962212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.962212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.654490 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -137.247 Base-Backbone interact. energy: 1.743 local terms energy: -133.500327 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -515.124153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.124153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.814102 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.310 local terms energy: -137.426243 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -506.270256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.270256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.403774 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -144.653 Base-Backbone interact. energy: 3.684 local terms energy: -112.414269 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -510.230537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.230537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.663725 (E_RNA) where: Base-Base interactions energy: -385.907 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.003 local terms energy: -126.754157 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -609.069346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.069346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.215548 (E_RNA) where: Base-Base interactions energy: -447.628 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.001 local terms energy: -161.586471 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -598.672003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.672003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.869186 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.000 local terms energy: -166.463609 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -598.714208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.714208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.254450 (E_RNA) where: Base-Base interactions energy: -438.443 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.158 local terms energy: -160.653014 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -584.375894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.375894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.967283 (E_RNA) where: Base-Base interactions energy: -421.838 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.282 local terms energy: -162.847923 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -575.842548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.998849 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -158.083 Base-Backbone interact. energy: 0.378 local terms energy: -150.766406 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -571.985929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.985929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.304120 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.003 local terms energy: -145.420485 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -47.905 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: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -524.888328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.888328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.152625 (E_RNA) where: Base-Base interactions energy: -399.560 where: short stacking energy: -142.701 Base-Backbone interact. energy: -0.148 local terms energy: -125.827333 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -501.649150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.649150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.373055 (E_RNA) where: Base-Base interactions energy: -382.614 where: short stacking energy: -144.165 Base-Backbone interact. energy: 1.275 local terms energy: -121.109348 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -496.674802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.674802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.604865 (E_RNA) where: Base-Base interactions energy: -374.356 where: short stacking energy: -138.639 Base-Backbone interact. energy: 1.744 local terms energy: -126.992315 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -474.643255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.643255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.677805 (E_RNA) where: Base-Base interactions energy: -365.475 where: short stacking energy: -133.153 Base-Backbone interact. energy: -0.550 local terms energy: -109.653516 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -602.774065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.774065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.175928 (E_RNA) where: Base-Base interactions energy: -444.391 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.004 local terms energy: -158.781458 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -598.953178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.953178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.160546 (E_RNA) where: Base-Base interactions energy: -441.667 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.001 local terms energy: -157.492473 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -589.883366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.883366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.062966 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -160.553 Base-Backbone interact. energy: -0.281 local terms energy: -156.019882 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -49.077 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: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -577.708511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.708511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.110870 (E_RNA) where: Base-Base interactions energy: -430.855 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.230 local terms energy: -147.025617 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.977 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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -582.559982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.559982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.956318 (E_RNA) where: Base-Base interactions energy: -421.058 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.041 local terms energy: -161.857402 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -51.372 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -575.451137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.451137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.635063 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.002 local terms energy: -157.699495 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.741 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: 230 Temperature: 1.200000 Total energy: -527.759277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.759277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.553675 (E_RNA) where: Base-Base interactions energy: -388.649 where: short stacking energy: -141.388 Base-Backbone interact. energy: 1.473 local terms energy: -145.170039 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 3.794 (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: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -515.626615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.626615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.357137 (E_RNA) where: Base-Base interactions energy: -383.546 where: short stacking energy: -137.936 Base-Backbone interact. energy: 0.632 local terms energy: -133.443807 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -37.619 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -493.090969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.090969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.839209 (E_RNA) where: Base-Base interactions energy: -360.476 where: short stacking energy: -129.646 Base-Backbone interact. energy: -0.103 local terms energy: -133.259921 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -499.204344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.204344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.502946 (E_RNA) where: Base-Base interactions energy: -366.425 where: short stacking energy: -129.038 Base-Backbone interact. energy: 2.360 local terms energy: -136.438124 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -604.935460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.935460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.002193 (E_RNA) where: Base-Base interactions energy: -447.366 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.001 local terms energy: -157.634718 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.077 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -597.954515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.954515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.099254 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.453 local terms energy: -157.954417 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -596.024777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139963 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -166.630 Base-Backbone interact. energy: -0.001 local terms energy: -156.213964 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -50.808 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: 231 Temperature: 1.050000 Total energy: -589.572567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739197 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.001 local terms energy: -145.926388 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -571.318160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.318160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.591857 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.001 local terms energy: -147.291351 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -585.338684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852091 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -157.675 Base-Backbone interact. energy: -0.238 local terms energy: -169.103138 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -519.649738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.649738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.842358 (E_RNA) where: Base-Base interactions energy: -376.687 where: short stacking energy: -140.334 Base-Backbone interact. energy: 0.541 local terms energy: -146.093525 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -519.368296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.368296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.788110 (E_RNA) where: Base-Base interactions energy: -391.281 where: short stacking energy: -142.055 Base-Backbone interact. energy: 3.141 local terms energy: -134.273697 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -521.045578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.045578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.097135 (E_RNA) where: Base-Base interactions energy: -386.381 where: short stacking energy: -138.875 Base-Backbone interact. energy: -0.344 local terms energy: -135.372788 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -490.541586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.541586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.874209 (E_RNA) where: Base-Base interactions energy: -371.789 where: short stacking energy: -131.573 Base-Backbone interact. energy: 1.152 local terms energy: -123.237125 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 3.333 (S_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: 232 Temperature: 0.900000 Total energy: -601.349850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794443 (E_RNA) where: Base-Base interactions energy: -441.385 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.122 local terms energy: -160.287194 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -596.217956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.217956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.432954 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.002 local terms energy: -164.631603 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -48.932 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -595.085792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.085792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.132830 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.706 local terms energy: -159.060794 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -604.013628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.013628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.855973 (E_RNA) where: Base-Base interactions energy: -446.314 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.129 local terms energy: -158.413377 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -589.306087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.817010 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.000 local terms energy: -159.457344 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -51.141 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: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -566.893404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.893404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.000787 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.000 local terms energy: -147.883308 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -521.597235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.597235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.290767 (E_RNA) where: Base-Base interactions energy: -392.258 where: short stacking energy: -141.650 Base-Backbone interact. energy: -0.129 local terms energy: -129.904159 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -514.272460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.272460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.222639 (E_RNA) where: Base-Base interactions energy: -387.615 where: short stacking energy: -146.426 Base-Backbone interact. energy: -0.155 local terms energy: -132.242185 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.790 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -503.873113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.873113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.251179 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -139.806 Base-Backbone interact. energy: 1.723 local terms energy: -124.847447 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -499.137301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.137301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.815591 (E_RNA) where: Base-Base interactions energy: -374.743 where: short stacking energy: -133.262 Base-Backbone interact. energy: -0.223 local terms energy: -124.849522 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -604.760849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.760849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971605 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.002 local terms energy: -163.018411 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -593.439331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.558105 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.006 local terms energy: -156.780497 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -49.026 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -580.569607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.569607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058824 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.001 local terms energy: -150.895962 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -586.039992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.039992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.504846 (E_RNA) where: Base-Base interactions energy: -439.486 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.575 local terms energy: -146.444277 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -48.329 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: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -582.764812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.764812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.889433 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.001 local terms energy: -151.798387 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.237 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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -570.035270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.035270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.215083 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.022 local terms energy: -138.834514 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -530.939407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.939407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.288366 (E_RNA) where: Base-Base interactions energy: -393.536 where: short stacking energy: -141.207 Base-Backbone interact. energy: 0.232 local terms energy: -138.312136 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -512.879643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.879643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.756436 (E_RNA) where: Base-Base interactions energy: -372.315 where: short stacking energy: -133.157 Base-Backbone interact. energy: 0.586 local terms energy: -142.027582 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -39.971 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: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -502.565057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.565057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.923688 (E_RNA) where: Base-Base interactions energy: -373.516 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.312 local terms energy: -136.123644 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -476.355174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.355174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.935199 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -130.453 Base-Backbone interact. energy: 3.209 local terms energy: -109.899404 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -603.914457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.914457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.109992 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.575 local terms energy: -163.558556 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -595.321595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.321595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473439 (E_RNA) where: Base-Base interactions energy: -436.944 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.122 local terms energy: -158.408038 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -48.500 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: 234 Temperature: 1.000000 Total energy: -605.596290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.596290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.779350 (E_RNA) where: Base-Base interactions energy: -445.213 where: short stacking energy: -172.276 Base-Backbone interact. energy: 0.750 local terms energy: -161.315646 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -585.604007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.771607 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.002 local terms energy: -156.041907 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -568.589821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.589821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.207815 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.122 local terms energy: -147.067546 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -573.436486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.436486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.840567 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.800 local terms energy: -158.180545 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.081 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -523.017157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.017157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.399935 (E_RNA) where: Base-Base interactions energy: -385.131 where: short stacking energy: -135.667 Base-Backbone interact. energy: -0.128 local terms energy: -138.141088 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -515.186494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.186494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.560549 (E_RNA) where: Base-Base interactions energy: -387.428 where: short stacking energy: -138.383 Base-Backbone interact. energy: -0.503 local terms energy: -128.630054 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 1.374 (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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -513.245944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.245944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.199903 (E_RNA) where: Base-Base interactions energy: -392.667 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.987 local terms energy: -126.926668 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -477.544454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.544454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.341263 (E_RNA) where: Base-Base interactions energy: -347.398 where: short stacking energy: -131.892 Base-Backbone interact. energy: -0.144 local terms energy: -134.072916 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -598.785314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.785314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967454 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.000 local terms energy: -168.184061 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -599.263674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.263674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.419520 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.006 local terms energy: -168.815740 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -589.239638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.239638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.433304 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.005 local terms energy: -149.716558 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.465 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: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -579.577494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.577494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.293268 (E_RNA) where: Base-Base interactions energy: -438.002 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.084 local terms energy: -142.207189 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -51.091 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: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -583.497484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.497484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.751882 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.852 local terms energy: -157.538569 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -576.986778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.986778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.189225 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.002 local terms energy: -152.117796 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -530.861465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.861465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.429011 (E_RNA) where: Base-Base interactions energy: -377.267 where: short stacking energy: -137.976 Base-Backbone interact. energy: -1.337 local terms energy: -152.825315 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -38.939 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: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -521.928801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.928801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.643641 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -138.736 Base-Backbone interact. energy: -0.239 local terms energy: -137.253960 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -510.460180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.460180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.768729 (E_RNA) where: Base-Base interactions energy: -396.539 where: short stacking energy: -139.833 Base-Backbone interact. energy: 0.099 local terms energy: -114.328575 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -35.124 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: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -485.316404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.316404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.950957 (E_RNA) where: Base-Base interactions energy: -359.380 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.076 local terms energy: -127.494776 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -605.319861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.319861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.613542 (E_RNA) where: Base-Base interactions energy: -435.985 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.001 local terms energy: -169.627831 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -598.600071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.832543 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.002 local terms energy: -158.977361 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -589.734391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.911025 (E_RNA) where: Base-Base interactions energy: -432.813 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.001 local terms energy: -157.097148 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -47.165 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: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -584.591197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.591197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049329 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.006 local terms energy: -161.736074 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -585.800769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.800769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.070853 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.000 local terms energy: -163.624230 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -570.940005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.091721 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.000 local terms energy: -149.721877 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -539.922937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.922937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475409 (E_RNA) where: Base-Base interactions energy: -410.587 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.159 local terms energy: -129.729695 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -533.946146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.946146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.090639 (E_RNA) where: Base-Base interactions energy: -394.931 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.721 local terms energy: -141.494186 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -471.390529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.390529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.852901 (E_RNA) where: Base-Base interactions energy: -356.265 where: short stacking energy: -128.855 Base-Backbone interact. energy: 2.458 local terms energy: -119.045405 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 1.462 (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: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -479.184790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.184790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.263756 (E_RNA) where: Base-Base interactions energy: -359.407 where: short stacking energy: -130.628 Base-Backbone interact. energy: -0.367 local terms energy: -124.489980 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -614.371808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.371808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.661934 (E_RNA) where: Base-Base interactions energy: -448.288 where: short stacking energy: -168.873 Base-Backbone interact. energy: 0.719 local terms energy: -167.093259 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -598.800816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.800816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.294281 (E_RNA) where: Base-Base interactions energy: -439.881 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.002 local terms energy: -159.411530 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -593.331037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.331037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.640980 (E_RNA) where: Base-Base interactions energy: -427.229 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.005 local terms energy: -166.407637 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -595.070120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.070120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.344722 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.000 local terms energy: -165.380237 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -587.654616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.654616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.188744 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.294 local terms energy: -159.990531 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -566.305484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.305484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.835511 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.043 local terms energy: -136.399225 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -47.812 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: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -540.687605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.687605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.034952 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.714 local terms energy: -131.496139 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -37.918 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: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -516.552173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.552173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.151053 (E_RNA) where: Base-Base interactions energy: -390.990 where: short stacking energy: -141.101 Base-Backbone interact. energy: -0.072 local terms energy: -127.361549 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -465.986847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.986847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.903338 (E_RNA) where: Base-Base interactions energy: -353.491 where: short stacking energy: -132.408 Base-Backbone interact. energy: 0.798 local terms energy: -118.210441 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 4.916 (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: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -492.012601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.012601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.816710 (E_RNA) where: Base-Base interactions energy: -357.724 where: short stacking energy: -134.944 Base-Backbone interact. energy: -0.152 local terms energy: -139.599520 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -601.908518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.908518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.137202 (E_RNA) where: Base-Base interactions energy: -436.575 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.126 local terms energy: -165.436169 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -591.687853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.687853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.048285 (E_RNA) where: Base-Base interactions energy: -436.163 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.011 local terms energy: -155.874200 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.921 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: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -599.159940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.159940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.475005 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -168.957 Base-Backbone interact. energy: 0.797 local terms energy: -162.734408 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -591.003789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.003789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.257280 (E_RNA) where: Base-Base interactions energy: -433.055 where: short stacking energy: -162.057 Base-Backbone interact. energy: -0.002 local terms energy: -158.704168 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -571.664870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.664870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309958 (E_RNA) where: Base-Base interactions energy: -426.224 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.076 local terms energy: -146.009697 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -570.473119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.473119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.697819 (E_RNA) where: Base-Base interactions energy: -416.458 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.003 local terms energy: -154.237194 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -50.749 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: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -532.168796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.168796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.689843 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -144.615 Base-Backbone interact. energy: 3.145 local terms energy: -134.336920 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -513.557422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.557422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.599396 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.410 local terms energy: -135.134223 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -38.973 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: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -508.267460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.267460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.942043 (E_RNA) where: Base-Base interactions energy: -381.054 where: short stacking energy: -142.453 Base-Backbone interact. energy: 1.016 local terms energy: -130.845219 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.675 (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: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -473.864701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.864701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.003643 (E_RNA) where: Base-Base interactions energy: -357.822 where: short stacking energy: -131.318 Base-Backbone interact. energy: -0.775 local terms energy: -118.406687 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 3.139 (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: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -605.945592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.945592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.277752 (E_RNA) where: Base-Base interactions energy: -447.882 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.001 local terms energy: -158.395333 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -604.693848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.693848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.818037 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.001 local terms energy: -161.531842 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.641 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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -585.162011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.162011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.353145 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -158.296 Base-Backbone interact. energy: 1.636 local terms energy: -160.257766 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -581.784884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.163073 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.009 local terms energy: -153.985572 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.165 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -584.157063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.157063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.368841 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.002 local terms energy: -158.134478 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.395 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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -577.822636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.822636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.181951 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.001 local terms energy: -149.267241 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -48.281 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: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -541.268877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.268877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867306 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -142.943 Base-Backbone interact. energy: 0.410 local terms energy: -144.776035 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -37.364 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -518.131128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.131128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.777493 (E_RNA) where: Base-Base interactions energy: -392.480 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.323 local terms energy: -127.117219 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -508.084057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.084057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.527960 (E_RNA) where: Base-Base interactions energy: -379.318 where: short stacking energy: -142.672 Base-Backbone interact. energy: 0.311 local terms energy: -132.521141 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 3.444 (S_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: 239 Temperature: 1.350000 Total energy: -498.247334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.247334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.918851 (E_RNA) where: Base-Base interactions energy: -364.929 where: short stacking energy: -137.644 Base-Backbone interact. energy: 3.123 local terms energy: -138.112498 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -607.448419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.448419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.733672 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.008 local terms energy: -164.747656 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -52.806 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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -600.820376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.820376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.100776 (E_RNA) where: Base-Base interactions energy: -438.214 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.004 local terms energy: -162.882675 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -589.682432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.682432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815677 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.174 local terms energy: -164.711999 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -50.979 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -590.814760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.814760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.002704 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.002 local terms energy: -166.645263 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -577.786396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.786396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.221982 (E_RNA) where: Base-Base interactions energy: -416.545 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.174 local terms energy: -161.502849 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -47.707 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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -582.959570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.959570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144792 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.001 local terms energy: -158.358624 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -541.817336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.817336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.240469 (E_RNA) where: Base-Base interactions energy: -400.527 where: short stacking energy: -147.408 Base-Backbone interact. energy: 0.080 local terms energy: -143.218700 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -509.014868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.014868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.599183 (E_RNA) where: Base-Base interactions energy: -381.114 where: short stacking energy: -138.233 Base-Backbone interact. energy: 1.398 local terms energy: -132.992649 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -489.225836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.225836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.454987 (E_RNA) where: Base-Base interactions energy: -359.103 where: short stacking energy: -136.690 Base-Backbone interact. energy: 0.248 local terms energy: -133.600067 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 3.229 (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: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -507.846908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.846908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789491 (E_RNA) where: Base-Base interactions energy: -389.419 where: short stacking energy: -143.771 Base-Backbone interact. energy: 3.859 local terms energy: -123.229048 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -39.116 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: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -611.012414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.012414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.333436 (E_RNA) where: Base-Base interactions energy: -443.837 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.002 local terms energy: -167.495195 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -599.417859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.417859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.580469 (E_RNA) where: Base-Base interactions energy: -439.910 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.133 local terms energy: -159.538251 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -596.716791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.716791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953391 (E_RNA) where: Base-Base interactions energy: -436.893 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.000 local terms energy: -160.059933 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -51.242 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: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -581.518733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.518733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.665384 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.000 local terms energy: -150.891893 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -48.326 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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -581.112187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.112187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.712040 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.320 local terms energy: -162.393770 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -47.128 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: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -564.513795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.513795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.893575 (E_RNA) where: Base-Base interactions energy: -412.319 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.001 local terms energy: -152.573839 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -529.074675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.074675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.359089 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -144.960 Base-Backbone interact. energy: 0.592 local terms energy: -137.026837 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -42.152 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: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -518.797322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.797322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.194047 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -146.508 Base-Backbone interact. energy: 6.666 local terms energy: -134.046131 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -502.143340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.143340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.968969 (E_RNA) where: Base-Base interactions energy: -383.907 where: short stacking energy: -139.733 Base-Backbone interact. energy: 0.037 local terms energy: -119.589691 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -502.397744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.397744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.970344 (E_RNA) where: Base-Base interactions energy: -372.298 where: short stacking energy: -142.861 Base-Backbone interact. energy: 2.594 local terms energy: -136.265692 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -605.762147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.762147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.050840 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.001 local terms energy: -169.089479 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -597.070520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.070520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.346570 (E_RNA) where: Base-Base interactions energy: -438.993 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.001 local terms energy: -158.353458 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -587.943361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.294497 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.001 local terms energy: -158.711868 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -587.109450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.543564 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.000 local terms energy: -154.469608 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -578.629046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.953772 (E_RNA) where: Base-Base interactions energy: -419.065 where: short stacking energy: -159.866 Base-Backbone interact. energy: 0.175 local terms energy: -160.063543 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -565.211788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.500230 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.001 local terms energy: -149.268793 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -506.710637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.710637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.756470 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -130.058 Base-Backbone interact. energy: 0.948 local terms energy: -132.546797 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 2.046 (S_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: 242 Temperature: 1.250000 Total energy: -540.154586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.225586 (E_RNA) where: Base-Base interactions energy: -399.328 where: short stacking energy: -141.153 Base-Backbone interact. energy: -1.878 local terms energy: -140.588308 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -486.701750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.701750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.738522 (E_RNA) where: Base-Base interactions energy: -369.088 where: short stacking energy: -134.725 Base-Backbone interact. energy: 5.828 local terms energy: -125.478237 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -453.939419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.939419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.553285 (E_RNA) where: Base-Base interactions energy: -347.378 where: short stacking energy: -126.693 Base-Backbone interact. energy: -0.577 local terms energy: -107.598241 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 1.614 (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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -595.407609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.407609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.578166 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -159.665472 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -48.414 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -597.447055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.447055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.624221 (E_RNA) where: Base-Base interactions energy: -436.160 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.001 local terms energy: -161.462717 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -51.295 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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -591.246351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.246351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.029005 (E_RNA) where: Base-Base interactions energy: -431.462 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.005 local terms energy: -160.562051 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -594.659961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931403 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.005 local terms energy: -166.572758 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -585.998498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.998498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255664 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.002 local terms energy: -152.343138 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -579.067796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421099 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.041 local terms energy: -147.716182 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -507.118997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.118997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.474521 (E_RNA) where: Base-Base interactions energy: -387.255 where: short stacking energy: -133.982 Base-Backbone interact. energy: 2.604 local terms energy: -123.823191 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -522.776434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.776434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.528213 (E_RNA) where: Base-Base interactions energy: -387.131 where: short stacking energy: -131.573 Base-Backbone interact. energy: 0.208 local terms energy: -136.604880 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -491.657360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.657360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.725236 (E_RNA) where: Base-Base interactions energy: -355.132 where: short stacking energy: -131.639 Base-Backbone interact. energy: -0.412 local terms energy: -140.181345 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -488.290015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.290015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.569260 (E_RNA) where: Base-Base interactions energy: -366.976 where: short stacking energy: -127.793 Base-Backbone interact. energy: 0.760 local terms energy: -128.163487 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -602.324603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.324603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.431546 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.240 local terms energy: -167.204894 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -595.393897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.393897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474621 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.007 local terms energy: -159.383640 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.277 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: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -595.773379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.773379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874521 (E_RNA) where: Base-Base interactions energy: -444.889 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.133 local terms energy: -150.853003 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -578.945125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.945125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174503 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.004 local terms energy: -163.465060 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -576.054378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697691 (E_RNA) where: Base-Base interactions energy: -417.110 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.473 local terms energy: -159.114989 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -51.916 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: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -573.799669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.799669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289459 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.002 local terms energy: -151.518961 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -535.729907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.729907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.663437 (E_RNA) where: Base-Base interactions energy: -398.747 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.051 local terms energy: -137.865372 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -502.790276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.790276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.078999 (E_RNA) where: Base-Base interactions energy: -361.238 where: short stacking energy: -135.358 Base-Backbone interact. energy: -0.388 local terms energy: -143.453020 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -510.009260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.009260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.647747 (E_RNA) where: Base-Base interactions energy: -387.568 where: short stacking energy: -140.825 Base-Backbone interact. energy: 1.228 local terms energy: -124.308285 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -37.753 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: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -489.523831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.523831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.522505 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.128 local terms energy: -122.126663 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -610.861201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.861201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.991481 (E_RNA) where: Base-Base interactions energy: -447.102 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.166 local terms energy: -163.723322 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.100 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: 245 Temperature: 0.950000 Total energy: -598.289494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.464271 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.589 local terms energy: -163.094995 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -49.208 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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -581.494153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.494153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837349 (E_RNA) where: Base-Base interactions energy: -420.603 where: short stacking energy: -158.418 Base-Backbone interact. energy: 0.837 local terms energy: -162.071047 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -593.082779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.082779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.117016 (E_RNA) where: Base-Base interactions energy: -431.455 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.014 local terms energy: -161.647496 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -582.710409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.710409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300774 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.003 local terms energy: -160.211111 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -539.767193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.767193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.057697 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -149.312 Base-Backbone interact. energy: 1.686 local terms energy: -127.853779 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -36.572 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -564.705538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.705538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.074081 (E_RNA) where: Base-Base interactions energy: -415.827 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.017 local terms energy: -149.229903 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -47.324 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: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -531.297867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.297867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.397990 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -143.617 Base-Backbone interact. energy: 1.278 local terms energy: -139.462723 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -496.304020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.304020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.029138 (E_RNA) where: Base-Base interactions energy: -361.943 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.298 local terms energy: -136.788500 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -498.619578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.619578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.354698 (E_RNA) where: Base-Base interactions energy: -371.912 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.238 local terms energy: -128.203785 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -611.946336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.946336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.183348 (E_RNA) where: Base-Base interactions energy: -445.032 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.000 local terms energy: -167.151031 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -49.078 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -604.266432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.266432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.367042 (E_RNA) where: Base-Base interactions energy: -439.761 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.159 local terms energy: -164.446749 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.684 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -585.114222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.114222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243047 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -156.176 Base-Backbone interact. energy: -1.299 local terms energy: -157.727917 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -605.978471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.978471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.352328 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.056 local terms energy: -167.236303 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -52.588 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: 246 Temperature: 1.100000 Total energy: -591.375088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596430 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.001 local terms energy: -159.170343 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -50.636 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -544.744813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.744813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.371539 (E_RNA) where: Base-Base interactions energy: -401.396 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.512 local terms energy: -143.463313 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -531.147365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.147365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.137941 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -141.059 Base-Backbone interact. energy: 0.177 local terms energy: -140.225629 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -558.423303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.724764 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.027 local terms energy: -141.352564 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -47.879 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: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -489.078938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.078938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.806579 (E_RNA) where: Base-Base interactions energy: -359.783 where: short stacking energy: -131.272 Base-Backbone interact. energy: 0.212 local terms energy: -134.235964 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -517.123459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.123459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.170140 (E_RNA) where: Base-Base interactions energy: -386.090 where: short stacking energy: -141.993 Base-Backbone interact. energy: 0.798 local terms energy: -133.877844 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -608.541460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.541460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.763089 (E_RNA) where: Base-Base interactions energy: -441.957 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.005 local terms energy: -166.800917 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -51.592 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: 247 Temperature: 0.950000 Total energy: -594.993987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.993987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.272313 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.292 local terms energy: -161.185546 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -584.976230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.976230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.058223 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.710 local terms energy: -153.481412 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -582.935933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.935933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.523491 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.128 local terms energy: -149.863022 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.436 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: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -582.284188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.284188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.406018 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.002 local terms energy: -165.203656 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -546.058574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.058574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.654351 (E_RNA) where: Base-Base interactions energy: -401.285 where: short stacking energy: -141.786 Base-Backbone interact. energy: -0.532 local terms energy: -144.837745 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -39.599 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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -518.218139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.218139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.028504 (E_RNA) where: Base-Base interactions energy: -387.816 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.467 local terms energy: -131.744927 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -545.458163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.458163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.033727 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.200 local terms energy: -135.554661 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -45.429 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: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -492.563557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.563557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.502723 (E_RNA) where: Base-Base interactions energy: -373.207 where: short stacking energy: -138.639 Base-Backbone interact. energy: 0.668 local terms energy: -121.963537 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 1.939 (S_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: 247 Temperature: 1.350000 Total energy: -508.231352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.231352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.841070 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -145.030 Base-Backbone interact. energy: 1.793 local terms energy: -117.675183 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -609.913694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.913694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.024897 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.000 local terms energy: -167.156051 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -52.518 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -602.332623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.332623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841248 (E_RNA) where: Base-Base interactions energy: -439.087 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.001 local terms energy: -163.753234 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -591.969532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.231355 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -163.657 Base-Backbone interact. energy: -0.002 local terms energy: -155.951529 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.898 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -587.147732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.335623 (E_RNA) where: Base-Base interactions energy: -435.401 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.213 local terms energy: -151.722377 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -581.457182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.457182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.015995 (E_RNA) where: Base-Base interactions energy: -426.110 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.005 local terms energy: -155.901353 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -550.442007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.442007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.550176 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.701 local terms energy: -141.896372 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -562.885039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.262268 (E_RNA) where: Base-Base interactions energy: -422.668 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.137 local terms energy: -140.457267 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -48.112 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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -530.833133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.833133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.932560 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -140.526 Base-Backbone interact. energy: -0.712 local terms energy: -140.403369 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -515.452283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.452283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.115997 (E_RNA) where: Base-Base interactions energy: -384.090 where: short stacking energy: -133.727 Base-Backbone interact. energy: -0.237 local terms energy: -131.789129 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -489.609664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.609664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.665902 (E_RNA) where: Base-Base interactions energy: -368.967 where: short stacking energy: -133.035 Base-Backbone interact. energy: 0.022 local terms energy: -121.720012 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -37.051 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: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -613.357935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.357935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.505213 (E_RNA) where: Base-Base interactions energy: -445.101 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.001 local terms energy: -168.403250 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -52.178 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: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -597.575641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.575641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.778307 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.005 local terms energy: -160.177518 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -595.144220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.144220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.415922 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.001 local terms energy: -162.620293 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -593.536940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.536940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.369172 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.001 local terms energy: -159.510571 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -580.833769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.417489 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.077 local terms energy: -160.823164 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.312 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -564.970961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.970961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810471 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.007 local terms energy: -148.520689 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -529.060767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.060767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.843058 (E_RNA) where: Base-Base interactions energy: -394.782 where: short stacking energy: -139.805 Base-Backbone interact. energy: -0.656 local terms energy: -134.405180 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -42.122 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -511.228628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.228628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.738495 (E_RNA) where: Base-Base interactions energy: -386.657 where: short stacking energy: -140.049 Base-Backbone interact. energy: 0.076 local terms energy: -125.849609 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -519.030399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.030399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.199863 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.712 local terms energy: -122.551272 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -37.988 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: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -473.227785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.227785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.498902 (E_RNA) where: Base-Base interactions energy: -351.080 where: short stacking energy: -128.573 Base-Backbone interact. energy: -0.378 local terms energy: -129.041107 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -603.156938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.156938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.474172 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.000 local terms energy: -167.028905 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -601.759168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.759168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.107372 (E_RNA) where: Base-Base interactions energy: -436.277 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.012 local terms energy: -165.817717 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -595.610314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.610314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.213087 (E_RNA) where: Base-Base interactions energy: -437.179 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.168 local terms energy: -158.866717 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -579.122556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.122556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.673060 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.005 local terms energy: -151.384897 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -569.263750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.263750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.556706 (E_RNA) where: Base-Base interactions energy: -420.934 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.008 local terms energy: -149.797124 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -566.163403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.163403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948746 (E_RNA) where: Base-Base interactions energy: -412.751 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.134 local terms energy: -154.064046 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -48.064 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: 250 Temperature: 1.200000 Total energy: -521.904716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.904716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.735043 (E_RNA) where: Base-Base interactions energy: -395.351 where: short stacking energy: -144.949 Base-Backbone interact. energy: 3.800 local terms energy: -131.635459 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -504.797753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.797753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.909702 (E_RNA) where: Base-Base interactions energy: -382.961 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.112 local terms energy: -124.836997 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -510.816633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.816633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.755931 (E_RNA) where: Base-Base interactions energy: -394.351 where: short stacking energy: -148.258 Base-Backbone interact. energy: -1.132 local terms energy: -116.272714 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.939 (S_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: 250 Temperature: 1.350000 Total energy: -465.900567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.900567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.845895 (E_RNA) where: Base-Base interactions energy: -350.750 where: short stacking energy: -121.729 Base-Backbone interact. energy: 0.559 local terms energy: -119.655776 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -619.566987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.566987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.830756 (E_RNA) where: Base-Base interactions energy: -451.511 where: short stacking energy: -174.464 Base-Backbone interact. energy: -0.041 local terms energy: -168.278621 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -600.778982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.778982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.062001 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.002 local terms energy: -162.615814 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.709 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: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -597.506256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.506256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.364777 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.156 local terms energy: -162.931374 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -52.126 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -588.647540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.647540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.296416 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.003 local terms energy: -160.540995 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -577.168127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.168127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.458555 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -160.784 Base-Backbone interact. energy: 0.211 local terms energy: -145.554351 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -553.949404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.949404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.739627 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.006 local terms energy: -136.357517 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -43.268 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -528.746495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.746495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.901741 (E_RNA) where: Base-Base interactions energy: -399.022 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.056 local terms energy: -129.824239 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -31.802 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: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -514.365289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.365289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.657308 (E_RNA) where: Base-Base interactions energy: -384.479 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.750 local terms energy: -130.428017 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -504.166640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.166640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.548557 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -137.920 Base-Backbone interact. energy: -0.324 local terms energy: -127.533603 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -486.377638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.377638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.947221 (E_RNA) where: Base-Base interactions energy: -374.200 where: short stacking energy: -136.101 Base-Backbone interact. energy: 0.322 local terms energy: -114.069305 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 1.570 (S_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: 252 Temperature: 0.900000 Total energy: -607.916750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.916750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.066417 (E_RNA) where: Base-Base interactions energy: -444.081 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.004 local terms energy: -163.981935 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -51.832 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: 252 Temperature: 0.950000 Total energy: -608.323272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.323272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.562305 (E_RNA) where: Base-Base interactions energy: -446.014 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.157 local terms energy: -162.391488 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -598.856937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.856937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.137543 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.012 local terms energy: -163.251195 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -48.069 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: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -583.460190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678862 (E_RNA) where: Base-Base interactions energy: -443.925 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.001 local terms energy: -139.752599 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -47.946 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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -569.777279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.777279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.980493 (E_RNA) where: Base-Base interactions energy: -427.436 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.164 local terms energy: -142.381019 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -48.239 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: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -571.176381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.176381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.193828 (E_RNA) where: Base-Base interactions energy: -429.146 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.008 local terms energy: -142.642026 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -527.573064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.573064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.658774 (E_RNA) where: Base-Base interactions energy: -396.170 where: short stacking energy: -145.172 Base-Backbone interact. energy: 1.641 local terms energy: -134.129600 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -38.702 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: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -500.681225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.681225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.922621 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -138.598 Base-Backbone interact. energy: 0.370 local terms energy: -115.375534 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -511.460721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.460721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.659822 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.626 local terms energy: -132.002120 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -492.889354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.889354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.678720 (E_RNA) where: Base-Base interactions energy: -367.187 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.297 local terms energy: -127.195430 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -604.725288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.725288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.920313 (E_RNA) where: Base-Base interactions energy: -443.915 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.001 local terms energy: -161.004816 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -47.204 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -600.426041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.426041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.664990 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.635 local terms energy: -161.664887 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -578.871403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.287390 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.082 local terms energy: -153.116635 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -583.931148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.126228 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.574 local terms energy: -155.784359 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.581 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: 253 Temperature: 1.100000 Total energy: -584.061220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.236165 (E_RNA) where: Base-Base interactions energy: -427.460 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.000 local terms energy: -156.775642 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -572.948053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.948053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.190053 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.070 local terms energy: -151.282942 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -525.601311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.601311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.599247 (E_RNA) where: Base-Base interactions energy: -388.744 where: short stacking energy: -144.160 Base-Backbone interact. energy: 3.461 local terms energy: -141.316288 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -40.015 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: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -503.855174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.855174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.796516 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -138.332 Base-Backbone interact. energy: 1.253 local terms energy: -131.758506 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -478.212620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.212620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.066554 (E_RNA) where: Base-Base interactions energy: -361.323 where: short stacking energy: -129.752 Base-Backbone interact. energy: 0.757 local terms energy: -119.500768 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -486.785267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.785267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.477314 (E_RNA) where: Base-Base interactions energy: -349.866 where: short stacking energy: -131.338 Base-Backbone interact. energy: -0.470 local terms energy: -139.141904 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -607.298279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.298279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424952 (E_RNA) where: Base-Base interactions energy: -441.878 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.015 local terms energy: -165.531726 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -49.975 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: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -606.801421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.801421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.002914 (E_RNA) where: Base-Base interactions energy: -440.458 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.001 local terms energy: -166.544201 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -586.932279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.932279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320262 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.004 local terms energy: -154.329599 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -583.183293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.678955 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.043 local terms energy: -159.929144 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -48.385 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -574.675150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.675150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016794 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.486 local terms energy: -143.619453 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -48.501 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: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -566.940674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298638 (E_RNA) where: Base-Base interactions energy: -429.674 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.004 local terms energy: -137.621179 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -46.430 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: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -514.504988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.504988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.779249 (E_RNA) where: Base-Base interactions energy: -386.425 where: short stacking energy: -140.992 Base-Backbone interact. energy: 5.154 local terms energy: -134.508988 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -514.537831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.537831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.891230 (E_RNA) where: Base-Base interactions energy: -375.718 where: short stacking energy: -128.731 Base-Backbone interact. energy: -0.414 local terms energy: -140.759354 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 2.353 (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: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -516.640104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.640104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.185653 (E_RNA) where: Base-Base interactions energy: -377.010 where: short stacking energy: -135.376 Base-Backbone interact. energy: 0.444 local terms energy: -140.620044 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -38.415 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -495.813127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.813127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.775668 (E_RNA) where: Base-Base interactions energy: -372.573 where: short stacking energy: -134.887 Base-Backbone interact. energy: 0.855 local terms energy: -126.057719 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -603.339347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.339347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.652720 (E_RNA) where: Base-Base interactions energy: -436.567 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.006 local terms energy: -167.079457 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -601.534731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.534731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.035814 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.133 local terms energy: -167.031494 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -588.975628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155668 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.172 local terms energy: -153.336099 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.265 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -584.903701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.903701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.455776 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.001 local terms energy: -157.857714 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -47.579 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -568.803412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.803412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025167 (E_RNA) where: Base-Base interactions energy: -426.967 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.017 local terms energy: -142.041466 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -48.554 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: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -572.388270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.388270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163133 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.013 local terms energy: -151.839941 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -521.907760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.907760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.648902 (E_RNA) where: Base-Base interactions energy: -376.630 where: short stacking energy: -136.247 Base-Backbone interact. energy: -0.193 local terms energy: -146.825956 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -524.287179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.287179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.866182 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.399 local terms energy: -132.452379 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -34.465 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: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -502.080340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.080340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.370280 (E_RNA) where: Base-Base interactions energy: -362.853 where: short stacking energy: -134.586 Base-Backbone interact. energy: 1.509 local terms energy: -142.026776 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -495.858827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.858827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.568759 (E_RNA) where: Base-Base interactions energy: -382.043 where: short stacking energy: -142.100 Base-Backbone interact. energy: 5.298 local terms energy: -119.823440 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -36.367 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -615.798167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.798167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.257975 (E_RNA) where: Base-Base interactions energy: -446.254 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.001 local terms energy: -170.003743 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -50.813 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -602.240403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.240403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.265092 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.122 local terms energy: -160.831413 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -51.157 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: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -601.032828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.032828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.299898 (E_RNA) where: Base-Base interactions energy: -442.675 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.001 local terms energy: -158.624552 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -49.266 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -591.703061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.770243 (E_RNA) where: Base-Base interactions energy: -437.432 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.346 local terms energy: -153.993012 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -577.270591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.270591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.662515 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.000 local terms energy: -154.741711 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -558.104568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.104568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431548 (E_RNA) where: Base-Base interactions energy: -410.628 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.400 local terms energy: -147.404187 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -46.418 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: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -533.609439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.609439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.826914 (E_RNA) where: Base-Base interactions energy: -397.114 where: short stacking energy: -145.913 Base-Backbone interact. energy: -1.796 local terms energy: -136.539238 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -513.038762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.038762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.988223 (E_RNA) where: Base-Base interactions energy: -387.277 where: short stacking energy: -141.035 Base-Backbone interact. energy: 0.868 local terms energy: -127.579177 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -482.550877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.550877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.259945 (E_RNA) where: Base-Base interactions energy: -363.702 where: short stacking energy: -132.033 Base-Backbone interact. energy: -0.024 local terms energy: -120.534072 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -486.615884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.615884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.105237 (E_RNA) where: Base-Base interactions energy: -365.272 where: short stacking energy: -122.709 Base-Backbone interact. energy: -0.089 local terms energy: -121.743355 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -612.322002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.322002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.453822 (E_RNA) where: Base-Base interactions energy: -443.668 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.576 local terms energy: -168.209640 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.157 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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -599.268687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.268687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.424799 (E_RNA) where: Base-Base interactions energy: -445.714 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.001 local terms energy: -153.709887 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -601.075459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.075459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.379103 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.001 local terms energy: -163.009161 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -581.040083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.040083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.385076 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.001 local terms energy: -157.516301 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.661 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: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -576.066968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.066968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475579 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.154 local terms energy: -148.695559 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -568.207198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.207198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.363357 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.001 local terms energy: -151.652834 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -48.924 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -527.409231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.409231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.167224 (E_RNA) where: Base-Base interactions energy: -396.731 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.740 local terms energy: -134.696099 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -531.347561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.347561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.982347 (E_RNA) where: Base-Base interactions energy: -395.309 where: short stacking energy: -137.954 Base-Backbone interact. energy: 1.747 local terms energy: -138.420075 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -491.131215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.131215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.931508 (E_RNA) where: Base-Base interactions energy: -378.508 where: short stacking energy: -134.110 Base-Backbone interact. energy: 0.662 local terms energy: -115.085463 where: bonds (distance) C4'-P energy: -8.656 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 1.800 (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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -482.897039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.897039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.896277 (E_RNA) where: Base-Base interactions energy: -363.598 where: short stacking energy: -122.680 Base-Backbone interact. energy: 1.404 local terms energy: -123.701452 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -616.040602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.040602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.174919 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.001 local terms energy: -173.574671 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -48.729 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: 258 Temperature: 0.950000 Total energy: -621.227315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.227315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.364337 (E_RNA) where: Base-Base interactions energy: -452.416 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.002 local terms energy: -168.946635 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.073 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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -597.209767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.901151 (E_RNA) where: Base-Base interactions energy: -438.452 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.000 local terms energy: -159.448494 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -49.939 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -581.923467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.923467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.966353 (E_RNA) where: Base-Base interactions energy: -444.461 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.241 local terms energy: -137.264975 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -48.039 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -573.184597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.184597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.256013 (E_RNA) where: Base-Base interactions energy: -423.856 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.001 local terms energy: -149.398852 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -590.069767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.069767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.516045 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.005 local terms energy: -159.671771 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -48.204 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -527.936654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.936654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.464000 (E_RNA) where: Base-Base interactions energy: -390.980 where: short stacking energy: -141.178 Base-Backbone interact. energy: 0.050 local terms energy: -137.534208 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -38.365 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -519.719427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.719427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.425134 (E_RNA) where: Base-Base interactions energy: -383.359 where: short stacking energy: -141.704 Base-Backbone interact. energy: -1.037 local terms energy: -138.198518 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -497.815437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.815437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.333374 (E_RNA) where: Base-Base interactions energy: -375.432 where: short stacking energy: -136.879 Base-Backbone interact. energy: 8.642 local terms energy: -132.543827 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -482.559771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.559771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.064328 (E_RNA) where: Base-Base interactions energy: -359.410 where: short stacking energy: -140.585 Base-Backbone interact. energy: -0.228 local terms energy: -125.426308 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 2.505 (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: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -602.571300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.571300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.978908 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.001 local terms energy: -162.626589 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -599.147206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.444741 (E_RNA) where: Base-Base interactions energy: -442.377 where: short stacking energy: -170.392 Base-Backbone interact. energy: 0.115 local terms energy: -157.183253 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -601.001098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.329938 (E_RNA) where: Base-Base interactions energy: -441.054 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.000 local terms energy: -160.275374 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -580.739625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.739625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383999 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.608 local terms energy: -158.158501 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -47.873 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: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -584.396845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.925022 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.000 local terms energy: -153.454676 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -49.175 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: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -568.433889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.433889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.687735 (E_RNA) where: Base-Base interactions energy: -414.367 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.004 local terms energy: -154.316821 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -531.370128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.738958 (E_RNA) where: Base-Base interactions energy: -401.273 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.297 local terms energy: -130.168684 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -39.033 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -503.307532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.307532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.761733 (E_RNA) where: Base-Base interactions energy: -370.919 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.801 local terms energy: -134.041890 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -523.324021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.324021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.014566 (E_RNA) where: Base-Base interactions energy: -390.434 where: short stacking energy: -148.194 Base-Backbone interact. energy: 1.039 local terms energy: -134.619458 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -471.889640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.889640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.766596 (E_RNA) where: Base-Base interactions energy: -359.027 where: short stacking energy: -130.474 Base-Backbone interact. energy: -0.003 local terms energy: -114.736591 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -613.929668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.929668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.177983 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.000 local terms energy: -168.888933 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -599.202266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.202266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325669 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.415 local terms energy: -168.836590 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -587.690968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.690968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850054 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.000 local terms energy: -167.774928 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.866 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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -585.691166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.691166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846490 (E_RNA) where: Base-Base interactions energy: -427.743 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.000 local terms energy: -158.103037 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -585.434470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.434470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.570530 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.003 local terms energy: -157.379395 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -49.260 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -577.625016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.821440 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.730 local terms energy: -148.916394 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -49.750 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: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -518.727534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.727534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.430966 (E_RNA) where: Base-Base interactions energy: -388.361 where: short stacking energy: -134.926 Base-Backbone interact. energy: 2.061 local terms energy: -133.131355 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -514.507023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.507023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.379585 (E_RNA) where: Base-Base interactions energy: -393.540 where: short stacking energy: -139.198 Base-Backbone interact. energy: 3.330 local terms energy: -128.169188 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -488.563452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.563452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.971536 (E_RNA) where: Base-Base interactions energy: -373.968 where: short stacking energy: -133.721 Base-Backbone interact. energy: 5.702 local terms energy: -122.705236 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -39.869 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: 260 Temperature: 1.350000 Total energy: -507.325263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.325263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.901297 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -147.212 Base-Backbone interact. energy: 1.419 local terms energy: -121.667753 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -608.631679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.631679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.805397 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.005 local terms energy: -170.914080 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.458 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -603.680583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.680583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054570 (E_RNA) where: Base-Base interactions energy: -434.038 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.003 local terms energy: -170.014163 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -599.439640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.439640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.221785 (E_RNA) where: Base-Base interactions energy: -439.157 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.365 local terms energy: -160.700417 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.578 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: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -582.810504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.810504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.954920 (E_RNA) where: Base-Base interactions energy: -436.806 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.006 local terms energy: -146.143717 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -48.632 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -582.022638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.022638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.071394 (E_RNA) where: Base-Base interactions energy: -438.890 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.002 local terms energy: -143.179105 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -579.201131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.201131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.489452 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.124 local terms energy: -153.787891 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -523.890373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.890373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.206024 (E_RNA) where: Base-Base interactions energy: -395.464 where: short stacking energy: -139.449 Base-Backbone interact. energy: -0.938 local terms energy: -127.803127 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -502.822268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.822268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.212694 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -142.062 Base-Backbone interact. energy: 0.083 local terms energy: -128.672640 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -489.930476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.930476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.832929 (E_RNA) where: Base-Base interactions energy: -369.523 where: short stacking energy: -132.449 Base-Backbone interact. energy: -0.993 local terms energy: -123.062454 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -490.823225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.823225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.261358 (E_RNA) where: Base-Base interactions energy: -359.682 where: short stacking energy: -134.042 Base-Backbone interact. energy: -0.135 local terms energy: -138.444954 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -604.888609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.888609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.224070 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.001 local terms energy: -168.812955 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -610.112293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.112293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.563048 (E_RNA) where: Base-Base interactions energy: -441.166 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.123 local terms energy: -169.273946 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -595.764690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.764690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039141 (E_RNA) where: Base-Base interactions energy: -438.192 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.122 local terms energy: -157.724888 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -49.823 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -588.830876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.830876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.061546 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.046 local terms energy: -157.294148 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -590.174349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.174349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916950 (E_RNA) where: Base-Base interactions energy: -438.030 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.001 local terms energy: -152.886597 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -573.353952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.717096 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.004 local terms energy: -145.094353 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -503.124381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.124381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.422244 (E_RNA) where: Base-Base interactions energy: -358.555 where: short stacking energy: -132.668 Base-Backbone interact. energy: 0.426 local terms energy: -148.293710 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -512.155354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.155354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.499286 (E_RNA) where: Base-Base interactions energy: -379.334 where: short stacking energy: -138.206 Base-Backbone interact. energy: -0.115 local terms energy: -138.050322 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -506.323036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.323036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.808883 (E_RNA) where: Base-Base interactions energy: -365.937 where: short stacking energy: -132.633 Base-Backbone interact. energy: 3.775 local terms energy: -147.404441 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -511.234008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.234008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.402908 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.686 local terms energy: -121.905506 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.125 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -612.198836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.198836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.349808 (E_RNA) where: Base-Base interactions energy: -447.787 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.574 local terms energy: -163.987845 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.928 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -600.921746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.921746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.001937 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.000 local terms energy: -165.789254 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -601.785684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969876 (E_RNA) where: Base-Base interactions energy: -439.878 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.242 local terms energy: -161.849953 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -593.579610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.579610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820027 (E_RNA) where: Base-Base interactions energy: -430.109 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.001 local terms energy: -163.709290 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -579.837452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.837452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180006 (E_RNA) where: Base-Base interactions energy: -423.235 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.033 local terms energy: -156.912128 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -48.623 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: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -560.079790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.079790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677576 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.001 local terms energy: -148.090173 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -505.675425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.675425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.903790 (E_RNA) where: Base-Base interactions energy: -380.001 where: short stacking energy: -137.165 Base-Backbone interact. energy: 1.703 local terms energy: -130.606147 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 3.228 (S_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: 263 Temperature: 1.250000 Total energy: -515.472062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.472062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.505406 (E_RNA) where: Base-Base interactions energy: -381.582 where: short stacking energy: -141.314 Base-Backbone interact. energy: -0.431 local terms energy: -134.492904 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -38.316 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: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -498.691907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.691907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.796331 (E_RNA) where: Base-Base interactions energy: -360.921 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.027 local terms energy: -140.365776 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -499.489114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.489114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.239525 (E_RNA) where: Base-Base interactions energy: -372.575 where: short stacking energy: -142.701 Base-Backbone interact. energy: 1.482 local terms energy: -132.405092 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -611.598599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.598599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.691496 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.123 local terms energy: -173.891365 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -50.181 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -599.105038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.105038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463575 (E_RNA) where: Base-Base interactions energy: -442.740 where: short stacking energy: -168.904 Base-Backbone interact. energy: -0.002 local terms energy: -156.721706 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -592.844267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.844267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.006586 (E_RNA) where: Base-Base interactions energy: -439.572 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.001 local terms energy: -153.433466 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.145 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -600.331564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.331564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.391135 (E_RNA) where: Base-Base interactions energy: -431.151 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.001 local terms energy: -169.238832 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -589.050235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157008 (E_RNA) where: Base-Base interactions energy: -434.130 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.001 local terms energy: -155.026073 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -51.070 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: 264 Temperature: 1.150000 Total energy: -580.525284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.800432 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.001 local terms energy: -152.787898 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.326 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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -518.139836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.139836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.020574 (E_RNA) where: Base-Base interactions energy: -382.968 where: short stacking energy: -147.219 Base-Backbone interact. energy: 3.122 local terms energy: -140.174383 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -513.914926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.914926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.830574 (E_RNA) where: Base-Base interactions energy: -387.635 where: short stacking energy: -141.016 Base-Backbone interact. energy: -0.631 local terms energy: -129.565268 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -507.697650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.697650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.466976 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.712 local terms energy: -126.861458 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 1.769 (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: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -487.650040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.650040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.473797 (E_RNA) where: Base-Base interactions energy: -369.378 where: short stacking energy: -135.285 Base-Backbone interact. energy: -0.882 local terms energy: -120.990678 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -611.090488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.090488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.155607 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.012 local terms energy: -172.004167 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.386 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -606.368058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.368058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.777447 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.000 local terms energy: -169.135108 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -590.385638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.385638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.939052 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.003 local terms energy: -157.353555 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.658 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: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -580.220689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533510 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.127 local terms energy: -149.759866 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -47.355 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: 265 Temperature: 1.100000 Total energy: -585.027171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.027171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.430952 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.004 local terms energy: -163.519057 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -571.384781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.052684 (E_RNA) where: Base-Base interactions energy: -428.106 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.724 local terms energy: -143.223199 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -45.456 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: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -513.187224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.187224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.313393 (E_RNA) where: Base-Base interactions energy: -388.131 where: short stacking energy: -143.317 Base-Backbone interact. energy: 1.301 local terms energy: -127.483670 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -515.147508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.147508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.213080 (E_RNA) where: Base-Base interactions energy: -373.604 where: short stacking energy: -136.466 Base-Backbone interact. energy: 3.444 local terms energy: -146.052769 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -512.170517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.170517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.235580 (E_RNA) where: Base-Base interactions energy: -387.029 where: short stacking energy: -134.934 Base-Backbone interact. energy: 0.525 local terms energy: -130.341084 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 4.065 (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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -497.086392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.086392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.446076 (E_RNA) where: Base-Base interactions energy: -374.422 where: short stacking energy: -136.008 Base-Backbone interact. energy: 0.023 local terms energy: -126.123358 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -612.402436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.402436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.774797 (E_RNA) where: Base-Base interactions energy: -450.620 where: short stacking energy: -174.535 Base-Backbone interact. energy: -0.001 local terms energy: -162.154023 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -603.089299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.089299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.341994 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.246 local terms energy: -168.815630 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -49.600 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: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -597.981191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.981191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248305 (E_RNA) where: Base-Base interactions energy: -442.711 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.295 local terms energy: -155.242174 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.026 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -590.525121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.525121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.675350 (E_RNA) where: Base-Base interactions energy: -441.210 where: short stacking energy: -172.704 Base-Backbone interact. energy: -0.002 local terms energy: -149.462742 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -50.573 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -578.439423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.439423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755617 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.004 local terms energy: -146.827160 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.659 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -575.085302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.379173 (E_RNA) where: Base-Base interactions energy: -429.162 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.003 local terms energy: -146.214865 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.804 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: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -515.350153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.350153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.755664 (E_RNA) where: Base-Base interactions energy: -389.086 where: short stacking energy: -141.513 Base-Backbone interact. energy: -0.997 local terms energy: -130.673400 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -509.038086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.038086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.296607 (E_RNA) where: Base-Base interactions energy: -384.040 where: short stacking energy: -143.970 Base-Backbone interact. energy: 1.850 local terms energy: -128.106246 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -521.045819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.045819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.441615 (E_RNA) where: Base-Base interactions energy: -395.304 where: short stacking energy: -144.822 Base-Backbone interact. energy: -1.721 local terms energy: -125.417344 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -35.891 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: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -480.504431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.504431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.610314 (E_RNA) where: Base-Base interactions energy: -339.445 where: short stacking energy: -124.430 Base-Backbone interact. energy: -0.268 local terms energy: -145.163756 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -606.120523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.120523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.248642 (E_RNA) where: Base-Base interactions energy: -440.090 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.000 local terms energy: -166.158252 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.576 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -603.377707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.377707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.628647 (E_RNA) where: Base-Base interactions energy: -439.018 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.000 local terms energy: -164.610579 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.571 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: 267 Temperature: 1.000000 Total energy: -591.118028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.118028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.381507 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.257 local terms energy: -158.042067 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -585.253454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.253454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.876243 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.003 local terms energy: -154.377297 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.565 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: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -572.058778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.058778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.554615 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.001 local terms energy: -150.841521 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -574.000391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.000391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403574 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.003 local terms energy: -152.901514 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -514.434761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.434761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.121808 (E_RNA) where: Base-Base interactions energy: -378.508 where: short stacking energy: -135.295 Base-Backbone interact. energy: -0.631 local terms energy: -135.983228 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -517.360966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.360966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.179913 (E_RNA) where: Base-Base interactions energy: -393.853 where: short stacking energy: -136.527 Base-Backbone interact. energy: 0.232 local terms energy: -124.559072 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -38.089 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: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -508.208476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.208476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.703613 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -142.115 Base-Backbone interact. energy: -0.352 local terms energy: -127.759100 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -483.530901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.530901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.181793 (E_RNA) where: Base-Base interactions energy: -367.010 where: short stacking energy: -130.305 Base-Backbone interact. energy: 2.836 local terms energy: -121.357638 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -605.629074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.629074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.218558 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.282 local terms energy: -164.006647 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -605.553552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.553552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.861949 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.003 local terms energy: -168.432957 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -52.000 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -597.379656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.750383 (E_RNA) where: Base-Base interactions energy: -434.851 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.000 local terms energy: -162.899403 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -586.511851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.511851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.967767 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -164.243 Base-Backbone interact. energy: -0.001 local terms energy: -153.938763 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -582.182738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.220813 (E_RNA) where: Base-Base interactions energy: -430.281 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.158 local terms energy: -151.986670 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -582.772913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.772913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122148 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.242 local terms energy: -148.371374 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.957 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: 268 Temperature: 1.200000 Total energy: -518.139865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.139865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.839337 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -139.183 Base-Backbone interact. energy: 1.825 local terms energy: -132.534323 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -509.900812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.900812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.127132 (E_RNA) where: Base-Base interactions energy: -378.779 where: short stacking energy: -143.778 Base-Backbone interact. energy: 0.223 local terms energy: -132.571054 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -508.104024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.104024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.831771 (E_RNA) where: Base-Base interactions energy: -369.942 where: short stacking energy: -138.797 Base-Backbone interact. energy: 1.125 local terms energy: -141.111623 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -511.508282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.508282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.923471 (E_RNA) where: Base-Base interactions energy: -386.919 where: short stacking energy: -146.188 Base-Backbone interact. energy: 0.399 local terms energy: -127.403495 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -610.597469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.597469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.949030 (E_RNA) where: Base-Base interactions energy: -449.441 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.001 local terms energy: -161.506798 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.704 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -602.462288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.462288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.682361 (E_RNA) where: Base-Base interactions energy: -449.866 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.003 local terms energy: -152.813117 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -48.107 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -593.097057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.097057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.157258 (E_RNA) where: Base-Base interactions energy: -442.476 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -150.680936 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -589.763419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.763419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.816259 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.005 local terms energy: -156.826336 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -48.953 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: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -594.026557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.026557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185600 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.295 local terms energy: -158.418666 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -583.445484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.445484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.051194 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.001 local terms energy: -154.087545 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -528.866810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.866810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.103407 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -144.664 Base-Backbone interact. energy: -0.451 local terms energy: -124.239054 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -506.077317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.077317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.312906 (E_RNA) where: Base-Base interactions energy: -376.006 where: short stacking energy: -132.521 Base-Backbone interact. energy: -0.886 local terms energy: -131.420746 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 2.236 (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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -503.416918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.416918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.518769 (E_RNA) where: Base-Base interactions energy: -373.656 where: short stacking energy: -136.799 Base-Backbone interact. energy: 0.327 local terms energy: -132.190104 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -489.785646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.785646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.655569 (E_RNA) where: Base-Base interactions energy: -370.890 where: short stacking energy: -129.926 Base-Backbone interact. energy: 1.902 local terms energy: -121.667553 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -608.704089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.704089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.332245 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.215 local terms energy: -168.039091 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -50.696 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -608.924412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.924412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.040810 (E_RNA) where: Base-Base interactions energy: -442.267 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.001 local terms energy: -166.772793 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -604.136824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.136824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.538602 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.469 local terms energy: -166.089409 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -51.533 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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -593.960359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.129129 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.004 local terms energy: -160.849744 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -51.281 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -588.696543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.696543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.349710 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.238 local terms energy: -164.616305 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -571.838765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996469 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.215 local terms energy: -145.699003 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -542.285958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.090450 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -145.310 Base-Backbone interact. energy: 3.127 local terms energy: -140.725584 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -511.936680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.936680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.903397 (E_RNA) where: Base-Base interactions energy: -383.092 where: short stacking energy: -142.919 Base-Backbone interact. energy: -0.637 local terms energy: -129.173993 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -516.747707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.747707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.909629 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -142.240 Base-Backbone interact. energy: 5.954 local terms energy: -138.995842 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -497.766791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.766791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.135083 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -139.872 Base-Backbone interact. energy: -0.350 local terms energy: -113.514051 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -35.062 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -606.455017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.455017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.724795 (E_RNA) where: Base-Base interactions energy: -444.100 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.122 local terms energy: -163.080105 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -606.740937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.740937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.872623 (E_RNA) where: Base-Base interactions energy: -447.784 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.000 local terms energy: -159.088322 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -592.774537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951807 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.212 local terms energy: -158.625129 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -51.430 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: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -596.200489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.200489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.285624 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.001 local terms energy: -159.030237 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.784 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: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -579.972306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.972306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.367757 (E_RNA) where: Base-Base interactions energy: -430.345 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.002 local terms energy: -150.020478 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -576.152087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.152087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.268288 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.127 local terms energy: -149.091179 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -535.370980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.370980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.423481 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -142.946 Base-Backbone interact. energy: 1.252 local terms energy: -139.791231 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -515.876076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.876076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.721519 (E_RNA) where: Base-Base interactions energy: -377.935 where: short stacking energy: -141.186 Base-Backbone interact. energy: 0.340 local terms energy: -143.126591 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -507.462160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.462160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.538391 (E_RNA) where: Base-Base interactions energy: -378.820 where: short stacking energy: -138.011 Base-Backbone interact. energy: -0.679 local terms energy: -131.840590 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -498.902329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.902329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.769623 (E_RNA) where: Base-Base interactions energy: -380.983 where: short stacking energy: -140.495 Base-Backbone interact. energy: 1.002 local terms energy: -122.788546 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -607.864013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.864013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.094733 (E_RNA) where: Base-Base interactions energy: -440.456 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.001 local terms energy: -167.637378 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -612.558442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.558442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.792058 (E_RNA) where: Base-Base interactions energy: -445.009 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.004 local terms energy: -167.778812 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -592.009977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.009977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.724944 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.035 local terms energy: -161.561348 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -51.701 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: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -585.281411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.554840 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.004 local terms energy: -149.611958 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -49.655 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -580.388163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.388163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753392 (E_RNA) where: Base-Base interactions energy: -423.258 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.001 local terms energy: -157.494507 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.785 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: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -584.441246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.072350 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.003 local terms energy: -158.103902 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -539.752359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.752359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.392245 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -151.224 Base-Backbone interact. energy: -0.039 local terms energy: -145.988325 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -521.479741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.479741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.292482 (E_RNA) where: Base-Base interactions energy: -382.856 where: short stacking energy: -143.348 Base-Backbone interact. energy: -1.106 local terms energy: -139.330344 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -499.326808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.326808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.614621 (E_RNA) where: Base-Base interactions energy: -377.347 where: short stacking energy: -140.802 Base-Backbone interact. energy: 5.713 local terms energy: -129.980532 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -504.527246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.527246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.908585 (E_RNA) where: Base-Base interactions energy: -375.164 where: short stacking energy: -139.749 Base-Backbone interact. energy: -0.460 local terms energy: -131.283781 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -608.370534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.370534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.602413 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.001 local terms energy: -170.280032 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -614.091824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.091824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.395603 (E_RNA) where: Base-Base interactions energy: -441.170 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.239 local terms energy: -172.986490 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -605.569250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.569250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724471 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.001 local terms energy: -168.015304 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -580.196892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.196892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798319 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.002 local terms energy: -149.012293 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -584.810195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.072084 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.001 local terms energy: -155.724070 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.493 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -540.469357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.469357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.984171 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.508 local terms energy: -144.225330 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -574.456199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.456199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.082975 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.000 local terms energy: -145.290226 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -520.483194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.483194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.154748 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.218 local terms energy: -121.883475 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -499.712615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.712615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.036826 (E_RNA) where: Base-Base interactions energy: -382.188 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.416 local terms energy: -117.431915 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -494.738662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.738662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.818107 (E_RNA) where: Base-Base interactions energy: -360.531 where: short stacking energy: -134.587 Base-Backbone interact. energy: 2.327 local terms energy: -140.614131 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -611.778018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.778018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.099697 (E_RNA) where: Base-Base interactions energy: -448.882 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.000 local terms energy: -164.799481 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -607.000840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.000840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104589 (E_RNA) where: Base-Base interactions energy: -434.821 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.001 local terms energy: -172.282814 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -600.106684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.106684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579895 (E_RNA) where: Base-Base interactions energy: -433.302 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.001 local terms energy: -167.277025 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -590.250594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.353888 (E_RNA) where: Base-Base interactions energy: -440.999 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.001 local terms energy: -150.161734 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -583.534998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189206 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.709 local terms energy: -158.019391 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.768 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: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -544.784857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.784857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.655997 (E_RNA) where: Base-Base interactions energy: -407.509 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.634 local terms energy: -137.512918 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -544.927072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.927072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.665417 (E_RNA) where: Base-Base interactions energy: -405.583 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.030 local terms energy: -140.053156 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -555.010749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.010749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.581336 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.017 local terms energy: -138.124223 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -45.767 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: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -479.182253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.182253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.613347 (E_RNA) where: Base-Base interactions energy: -353.684 where: short stacking energy: -120.915 Base-Backbone interact. energy: -0.005 local terms energy: -127.923495 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -482.445334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.445334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.637925 (E_RNA) where: Base-Base interactions energy: -368.685 where: short stacking energy: -134.619 Base-Backbone interact. energy: -0.067 local terms energy: -115.885908 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -606.030496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.030496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.165982 (E_RNA) where: Base-Base interactions energy: -442.430 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.026 local terms energy: -164.219072 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -601.361769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.361769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524005 (E_RNA) where: Base-Base interactions energy: -442.659 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.123 local terms energy: -158.741483 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -52.473 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -591.031843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.266649 (E_RNA) where: Base-Base interactions energy: -435.947 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.013 local terms energy: -155.306512 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -585.825791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.825791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.211447 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.575 local terms energy: -159.848200 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -579.673195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.673195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030211 (E_RNA) where: Base-Base interactions energy: -420.783 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.642 local terms energy: -159.110523 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -528.838471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.838471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.238319 (E_RNA) where: Base-Base interactions energy: -401.704 where: short stacking energy: -142.861 Base-Backbone interact. energy: 0.265 local terms energy: -127.799492 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -37.344 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: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -531.470728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.470728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.842876 (E_RNA) where: Base-Base interactions energy: -403.832 where: short stacking energy: -146.315 Base-Backbone interact. energy: 1.602 local terms energy: -129.612570 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -568.558534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427944 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -165.525 Base-Backbone interact. energy: 0.126 local terms energy: -142.908884 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -48.785 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: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -483.606227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.606227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.881663 (E_RNA) where: Base-Base interactions energy: -365.434 where: short stacking energy: -132.618 Base-Backbone interact. energy: 3.429 local terms energy: -124.876526 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -487.571941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.571941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.939763 (E_RNA) where: Base-Base interactions energy: -362.257 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.745 local terms energy: -126.938098 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -607.377185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.377185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.511138 (E_RNA) where: Base-Base interactions energy: -442.477 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.001 local terms energy: -165.033759 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -49.257 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: 276 Temperature: 0.950000 Total energy: -599.512254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.512254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.776034 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.002 local terms energy: -162.288838 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -587.865236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.865236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088417 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.002 local terms energy: -157.056136 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -587.201071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.201071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.324509 (E_RNA) where: Base-Base interactions energy: -434.369 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.000 local terms energy: -152.955532 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -536.546494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.546494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.782239 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -147.740 Base-Backbone interact. energy: 1.775 local terms energy: -134.495929 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -40.735 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: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -575.047137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.047137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253903 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.324 local terms energy: -149.347217 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.522 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: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -572.434324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.756428 (E_RNA) where: Base-Base interactions energy: -409.420 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.001 local terms energy: -163.335724 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.699 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -529.833602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.833602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.852806 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -146.800 Base-Backbone interact. energy: 0.360 local terms energy: -136.425454 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -505.727164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.727164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.836504 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.575 local terms energy: -122.770438 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 1.109 (S_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: 276 Temperature: 1.350000 Total energy: -488.955263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.955263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.085835 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -139.109 Base-Backbone interact. energy: -0.012 local terms energy: -114.013746 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -608.985844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.985844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.286708 (E_RNA) where: Base-Base interactions energy: -446.177 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.001 local terms energy: -163.108841 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -602.040450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.040450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180841 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.020 local terms energy: -162.864510 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -50.028 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: 277 Temperature: 1.000000 Total energy: -598.940731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.940731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.035396 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.041 local terms energy: -159.633446 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -588.311389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.311389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.635938 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.002 local terms energy: -151.709664 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -546.009389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.009389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.827859 (E_RNA) where: Base-Base interactions energy: -407.052 where: short stacking energy: -150.923 Base-Backbone interact. energy: 2.420 local terms energy: -142.195823 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -580.307749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456695 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.003 local terms energy: -154.132489 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -571.838852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.694222 (E_RNA) where: Base-Base interactions energy: -422.547 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.004 local terms energy: -150.143560 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -523.785598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.785598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.349379 (E_RNA) where: Base-Base interactions energy: -381.021 where: short stacking energy: -141.542 Base-Backbone interact. energy: 0.909 local terms energy: -145.237360 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -503.803063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.803063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.847320 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -138.971 Base-Backbone interact. energy: 0.679 local terms energy: -124.942863 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -478.529947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.529947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.562452 (E_RNA) where: Base-Base interactions energy: -358.617 where: short stacking energy: -127.549 Base-Backbone interact. energy: -0.054 local terms energy: -121.765592 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -606.894836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.894836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.223311 (E_RNA) where: Base-Base interactions energy: -438.170 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.608 local terms energy: -168.444451 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -615.267159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.267159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.591191 (E_RNA) where: Base-Base interactions energy: -450.517 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.000 local terms energy: -165.073778 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -591.818825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.818825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.133556 (E_RNA) where: Base-Base interactions energy: -439.982 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.239 local terms energy: -151.912946 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -50.754 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -586.066615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.066615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633825 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.019 local terms energy: -160.905825 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -584.977517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.977517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.122495 (E_RNA) where: Base-Base interactions energy: -438.078 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.124 local terms energy: -146.920936 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -51.027 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: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -532.687467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.687467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.937405 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -143.088 Base-Backbone interact. energy: 1.156 local terms energy: -134.624517 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -564.901844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.901844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441949 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -160.156 Base-Backbone interact. energy: -0.576 local terms energy: -154.102054 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.724 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: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -519.292997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.292997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.190551 (E_RNA) where: Base-Base interactions energy: -381.000 where: short stacking energy: -139.496 Base-Backbone interact. energy: -0.557 local terms energy: -140.633839 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -506.443360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.443360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.412966 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.846 local terms energy: -134.092286 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -480.749548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.749548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.219479 (E_RNA) where: Base-Base interactions energy: -357.302 where: short stacking energy: -131.898 Base-Backbone interact. energy: -0.127 local terms energy: -123.790187 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -35.411 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: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -609.517231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.517231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.550823 (E_RNA) where: Base-Base interactions energy: -449.068 where: short stacking energy: -168.193 Base-Backbone interact. energy: -0.006 local terms energy: -160.476885 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -611.217281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.217281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.345793 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.000 local terms energy: -171.081785 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -53.036 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: 279 Temperature: 1.000000 Total energy: -599.840443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.840443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.256965 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.239 local terms energy: -163.036768 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -580.872124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.872124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.225308 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.041 local terms energy: -153.244650 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -582.939869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.939869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214079 (E_RNA) where: Base-Base interactions energy: -425.925 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.007 local terms energy: -157.424468 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -575.802998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368055 (E_RNA) where: Base-Base interactions energy: -421.803 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.000 local terms energy: -154.564631 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -49.057 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: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -531.477702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.477702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.664311 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -141.473 Base-Backbone interact. energy: -0.338 local terms energy: -137.763730 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 1.187 (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: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -523.531638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.531638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.377379 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -147.610 Base-Backbone interact. energy: 1.857 local terms energy: -130.654328 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -495.763164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.763164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.698084 (E_RNA) where: Base-Base interactions energy: -370.870 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.962 local terms energy: -128.866231 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -483.152079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.152079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.239713 (E_RNA) where: Base-Base interactions energy: -346.865 where: short stacking energy: -124.493 Base-Backbone interact. energy: -0.219 local terms energy: -141.156463 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -604.235716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.235716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.660308 (E_RNA) where: Base-Base interactions energy: -438.777 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.239 local terms energy: -165.645037 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -611.278195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.278195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.465774 (E_RNA) where: Base-Base interactions energy: -443.007 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.001 local terms energy: -168.458428 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -51.094 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: 280 Temperature: 1.000000 Total energy: -586.135381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.135381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.411852 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.010 local terms energy: -156.310034 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -586.762523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.762523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.122527 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.003 local terms energy: -161.030104 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -583.337590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582986 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.173 local terms energy: -151.604162 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.909 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -571.808471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.984555 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.000 local terms energy: -148.686400 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -48.581 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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -531.156868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.156868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.465683 (E_RNA) where: Base-Base interactions energy: -391.350 where: short stacking energy: -139.858 Base-Backbone interact. energy: -1.125 local terms energy: -138.990389 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -42.644 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: 280 Temperature: 1.250000 Total energy: -527.317595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.317595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.070944 (E_RNA) where: Base-Base interactions energy: -399.347 where: short stacking energy: -144.352 Base-Backbone interact. energy: 2.372 local terms energy: -131.095605 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -38.416 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: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -511.139201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.139201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.978325 (E_RNA) where: Base-Base interactions energy: -386.744 where: short stacking energy: -144.260 Base-Backbone interact. energy: 0.386 local terms energy: -125.620056 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -486.722628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.722628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.322247 (E_RNA) where: Base-Base interactions energy: -356.988 where: short stacking energy: -132.759 Base-Backbone interact. energy: 1.082 local terms energy: -134.685937 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -600.751394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.064156 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.003 local terms energy: -164.986469 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -599.516448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.516448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927019 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.000 local terms energy: -157.548067 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -49.902 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: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -592.852300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.852300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.141883 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.000 local terms energy: -159.674243 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -598.240059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.240059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.493463 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.011 local terms energy: -169.073782 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -48.877 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -574.605398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.605398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.752672 (E_RNA) where: Base-Base interactions energy: -419.450 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.005 local terms energy: -155.857723 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -588.049500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.049500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.165295 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.041 local terms energy: -157.566350 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -535.410279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.410279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.665664 (E_RNA) where: Base-Base interactions energy: -401.392 where: short stacking energy: -146.389 Base-Backbone interact. energy: -0.355 local terms energy: -133.918986 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -498.519106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.519106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.277253 (E_RNA) where: Base-Base interactions energy: -370.443 where: short stacking energy: -130.954 Base-Backbone interact. energy: -0.196 local terms energy: -132.638545 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 4.758 (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: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -526.003753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.003753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.610611 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -143.025 Base-Backbone interact. energy: 0.503 local terms energy: -126.553038 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -38.195 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -482.136996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.136996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.774522 (E_RNA) where: Base-Base interactions energy: -364.997 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.385 local terms energy: -119.998349 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -607.401217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.401217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.473172 (E_RNA) where: Base-Base interactions energy: -443.005 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.001 local terms energy: -164.467538 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.842 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: 282 Temperature: 0.950000 Total energy: -604.556952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.556952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.842713 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.002 local terms energy: -159.271293 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -50.902 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: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -577.027840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.027840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.372896 (E_RNA) where: Base-Base interactions energy: -434.767 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.001 local terms energy: -142.604954 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -48.120 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -593.208209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.208209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.513640 (E_RNA) where: Base-Base interactions energy: -440.705 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.005 local terms energy: -152.804373 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -48.740 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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -584.578574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707639 (E_RNA) where: Base-Base interactions energy: -429.454 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.001 local terms energy: -155.631974 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -580.751760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.751760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847024 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.001 local terms energy: -157.984405 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -523.565306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.565306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.506511 (E_RNA) where: Base-Base interactions energy: -385.515 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.792 local terms energy: -140.489515 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -514.084189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.084189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.283685 (E_RNA) where: Base-Base interactions energy: -381.015 where: short stacking energy: -141.516 Base-Backbone interact. energy: 0.904 local terms energy: -135.171980 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -523.491756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.491756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.192589 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -146.173 Base-Backbone interact. energy: 10.641 local terms energy: -141.245196 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -494.236427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.236427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.694083 (E_RNA) where: Base-Base interactions energy: -366.262 where: short stacking energy: -142.563 Base-Backbone interact. energy: -1.000 local terms energy: -128.432108 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -37.145 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -614.098197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.098197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.189967 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.001 local terms energy: -175.192191 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -51.271 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: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -602.795558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.338176 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.001 local terms energy: -164.762518 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -48.398 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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -592.875277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.875277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.147763 (E_RNA) where: Base-Base interactions energy: -436.690 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.158 local terms energy: -156.299236 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -50.208 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -593.412609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.843012 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.001 local terms energy: -163.549439 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -580.513441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.513441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978232 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.025 local terms energy: -157.282578 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -527.368696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.368696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.781383 (E_RNA) where: Base-Base interactions energy: -395.810 where: short stacking energy: -147.022 Base-Backbone interact. energy: -0.904 local terms energy: -131.066872 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -548.008959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.008959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.501742 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.002 local terms energy: -143.081724 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -525.511898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.511898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.381526 (E_RNA) where: Base-Base interactions energy: -396.943 where: short stacking energy: -152.054 Base-Backbone interact. energy: 0.974 local terms energy: -131.413049 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -503.326733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.326733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.023397 (E_RNA) where: Base-Base interactions energy: -371.630 where: short stacking energy: -136.743 Base-Backbone interact. energy: -0.105 local terms energy: -133.287870 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -481.992587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.992587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.679844 (E_RNA) where: Base-Base interactions energy: -362.005 where: short stacking energy: -130.688 Base-Backbone interact. energy: 3.279 local terms energy: -124.953932 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -607.916008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.916008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.034275 (E_RNA) where: Base-Base interactions energy: -444.765 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.002 local terms energy: -163.266757 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.831 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -599.645446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.645446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.704941 (E_RNA) where: Base-Base interactions energy: -447.459 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.239 local terms energy: -152.007005 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.896 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -593.870406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.870406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.179592 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.001 local terms energy: -158.531538 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -584.108793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.108793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652339 (E_RNA) where: Base-Base interactions energy: -428.378 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.006 local terms energy: -156.268752 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -576.555392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.555392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.247521 (E_RNA) where: Base-Base interactions energy: -427.897 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.093 local terms energy: -149.257411 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -50.792 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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -537.253481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.253481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.083420 (E_RNA) where: Base-Base interactions energy: -398.215 where: short stacking energy: -146.965 Base-Backbone interact. energy: 0.418 local terms energy: -142.649144 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -555.614527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.614527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.878633 (E_RNA) where: Base-Base interactions energy: -414.078 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.002 local terms energy: -145.502087 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -525.341830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.341830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.265689 (E_RNA) where: Base-Base interactions energy: -388.059 where: short stacking energy: -141.313 Base-Backbone interact. energy: 0.493 local terms energy: -139.699870 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -498.254674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.254674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.256287 (E_RNA) where: Base-Base interactions energy: -376.351 where: short stacking energy: -134.001 Base-Backbone interact. energy: -0.014 local terms energy: -122.890866 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -486.187830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.187830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.495602 (E_RNA) where: Base-Base interactions energy: -368.691 where: short stacking energy: -126.933 Base-Backbone interact. energy: -0.330 local terms energy: -122.433231 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -614.424720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.424720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.480845 (E_RNA) where: Base-Base interactions energy: -445.943 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.005 local terms energy: -168.532740 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -597.352817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.461389 (E_RNA) where: Base-Base interactions energy: -443.315 where: short stacking energy: -168.338 Base-Backbone interact. energy: -0.003 local terms energy: -154.143458 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -597.483599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.483599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694652 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.001 local terms energy: -161.646029 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.556 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: 285 Temperature: 1.050000 Total energy: -584.747291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.747291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.987266 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.003 local terms energy: -153.978812 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -581.210626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519731 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.157 local terms energy: -149.385492 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -48.167 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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -567.871211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.871211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.503789 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.587 local terms energy: -143.212497 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -530.771004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.771004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.100195 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -139.438 Base-Backbone interact. energy: 1.242 local terms energy: -137.492955 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -519.003599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.003599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.637871 (E_RNA) where: Base-Base interactions energy: -389.224 where: short stacking energy: -141.784 Base-Backbone interact. energy: -1.037 local terms energy: -130.376916 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -487.136489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.136489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.181833 (E_RNA) where: Base-Base interactions energy: -374.175 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.981 local terms energy: -113.025526 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -487.074105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.074105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.952469 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -131.722 Base-Backbone interact. energy: -0.038 local terms energy: -125.278505 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -605.731511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.731511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.904629 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.001 local terms energy: -161.655691 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -49.387 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -602.261329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.261329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.379262 (E_RNA) where: Base-Base interactions energy: -438.382 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.001 local terms energy: -163.996009 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -47.657 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -598.402914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.402914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547733 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.006 local terms energy: -165.568921 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.869 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -582.852562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.852562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.308353 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.005 local terms energy: -157.574207 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -575.049462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.209858 (E_RNA) where: Base-Base interactions energy: -426.444 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.280 local terms energy: -148.512646 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -588.138392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.138392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.399985 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.004 local terms energy: -160.525710 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -549.847609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.847609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.209165 (E_RNA) where: Base-Base interactions energy: -401.771 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.412 local terms energy: -148.025985 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -515.604827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.604827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.136647 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -140.148 Base-Backbone interact. energy: -0.556 local terms energy: -123.767361 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -492.347845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.347845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.716522 (E_RNA) where: Base-Base interactions energy: -367.493 where: short stacking energy: -142.067 Base-Backbone interact. energy: -0.451 local terms energy: -132.417509 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -481.721847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.721847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.281402 (E_RNA) where: Base-Base interactions energy: -365.924 where: short stacking energy: -132.700 Base-Backbone interact. energy: -0.395 local terms energy: -117.962048 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -36.827 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -609.657003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.657003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.210183 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.001 local terms energy: -166.778543 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -598.492029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.492029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310835 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.002 local terms energy: -167.223706 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -51.147 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: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -590.468902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.468902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.640211 (E_RNA) where: Base-Base interactions energy: -433.477 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.001 local terms energy: -157.162143 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -584.727619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.727619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938697 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.001 local terms energy: -149.929645 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -587.861655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.861655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135907 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.045 local terms energy: -165.526380 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -552.177209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.177209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.640632 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -148.866 Base-Backbone interact. energy: 3.442 local terms energy: -146.788780 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -575.214617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.214617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.648285 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.631 local terms energy: -158.020856 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -513.669823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.669823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.861525 (E_RNA) where: Base-Base interactions energy: -375.652 where: short stacking energy: -143.879 Base-Backbone interact. energy: 0.530 local terms energy: -140.739864 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 2.192 (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: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -498.192866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.192866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.669710 (E_RNA) where: Base-Base interactions energy: -381.552 where: short stacking energy: -139.523 Base-Backbone interact. energy: 0.622 local terms energy: -117.738995 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -37.865 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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -477.681735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.681735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.009080 (E_RNA) where: Base-Base interactions energy: -366.266 where: short stacking energy: -127.847 Base-Backbone interact. energy: -0.484 local terms energy: -114.259862 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -10.562 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 3.327 (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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -606.819119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.819119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.168566 (E_RNA) where: Base-Base interactions energy: -445.429 where: short stacking energy: -168.334 Base-Backbone interact. energy: 0.534 local terms energy: -162.273586 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -604.777491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.777491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094518 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.001 local terms energy: -162.636882 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -595.411264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.411264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.495179 (E_RNA) where: Base-Base interactions energy: -434.519 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.000 local terms energy: -160.975998 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.994 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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -593.450160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.450160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.681532 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.000 local terms energy: -161.580862 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -582.792989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.792989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.907451 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.000 local terms energy: -151.816166 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -544.463450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.463450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.729839 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -144.314 Base-Backbone interact. energy: 2.125 local terms energy: -142.226708 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -564.335921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.335921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.483190 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.005 local terms energy: -146.620418 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -46.430 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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -503.114227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.114227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.100206 (E_RNA) where: Base-Base interactions energy: -378.328 where: short stacking energy: -133.313 Base-Backbone interact. energy: 1.087 local terms energy: -126.859460 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -479.542542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.542542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.172728 (E_RNA) where: Base-Base interactions energy: -349.073 where: short stacking energy: -127.034 Base-Backbone interact. energy: -0.218 local terms energy: -133.881112 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -494.955324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.955324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.436546 (E_RNA) where: Base-Base interactions energy: -381.510 where: short stacking energy: -140.070 Base-Backbone interact. energy: -0.845 local terms energy: -114.081569 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -600.612355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.612355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856135 (E_RNA) where: Base-Base interactions energy: -444.119 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.002 local terms energy: -156.735042 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -608.978582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.978582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087120 (E_RNA) where: Base-Base interactions energy: -439.758 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.001 local terms energy: -169.328529 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -590.538765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.538765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831498 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.041 local terms energy: -158.632071 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -584.795727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.795727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.018637 (E_RNA) where: Base-Base interactions energy: -428.093 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.122 local terms energy: -156.803087 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -582.122816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.289902 (E_RNA) where: Base-Base interactions energy: -420.722 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.002 local terms energy: -161.566541 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -566.242398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.242398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.304053 (E_RNA) where: Base-Base interactions energy: -423.717 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.000 local terms energy: -143.798849 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -533.299363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.299363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.015591 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -147.824 Base-Backbone interact. energy: 2.842 local terms energy: -134.418549 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -40.303 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: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -500.047706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.047706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.289326 (E_RNA) where: Base-Base interactions energy: -378.776 where: short stacking energy: -137.509 Base-Backbone interact. energy: -0.131 local terms energy: -122.381579 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -479.618733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.618733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.986510 (E_RNA) where: Base-Base interactions energy: -356.058 where: short stacking energy: -130.842 Base-Backbone interact. energy: -0.398 local terms energy: -125.530222 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -500.558672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.558672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.358088 (E_RNA) where: Base-Base interactions energy: -377.113 where: short stacking energy: -136.924 Base-Backbone interact. energy: 0.035 local terms energy: -126.280863 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -608.005654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.005654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.282742 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.002 local terms energy: -164.032382 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -597.181650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516357 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.000 local terms energy: -154.770972 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -48.421 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: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -589.481739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.758888 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.001 local terms energy: -166.138028 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.211 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -590.338386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.338386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.786709 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.001 local terms energy: -166.370084 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -50.939 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: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -576.172240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.172240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.705769 (E_RNA) where: Base-Base interactions energy: -418.844 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.292 local terms energy: -158.005980 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -579.044655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381911 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.122 local terms energy: -154.395735 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -47.054 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -540.261074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.261074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.813169 (E_RNA) where: Base-Base interactions energy: -409.771 where: short stacking energy: -145.523 Base-Backbone interact. energy: 2.622 local terms energy: -133.663945 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -505.069929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.069929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.535213 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -141.982 Base-Backbone interact. energy: 0.244 local terms energy: -131.896824 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 2.465 (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: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -498.406948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.406948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.304113 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -142.738 Base-Backbone interact. energy: 0.882 local terms energy: -123.840403 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -472.696634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.696634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.595252 (E_RNA) where: Base-Base interactions energy: -352.890 where: short stacking energy: -129.995 Base-Backbone interact. energy: 2.829 local terms energy: -124.534943 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -611.468297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.468297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.755215 (E_RNA) where: Base-Base interactions energy: -448.204 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.000 local terms energy: -163.551149 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -48.475 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -593.442485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.442485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.615848 (E_RNA) where: Base-Base interactions energy: -428.977 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.001 local terms energy: -164.637129 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -51.057 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -595.542381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.542381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.633794 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.001 local terms energy: -158.264660 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -597.060926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.060926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.396200 (E_RNA) where: Base-Base interactions energy: -435.168 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.003 local terms energy: -162.225037 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -51.164 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: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -575.926028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.926028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.924123 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -168.387 Base-Backbone interact. energy: 1.118 local terms energy: -149.568426 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -572.339370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952489 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.011 local terms energy: -156.876922 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.171 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: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -530.918718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.918718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.068282 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -150.134 Base-Backbone interact. energy: 0.244 local terms energy: -118.641385 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -5.948 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -492.268667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.268667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.699798 (E_RNA) where: Base-Base interactions energy: -364.365 where: short stacking energy: -130.276 Base-Backbone interact. energy: 0.555 local terms energy: -130.889917 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -500.079769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.079769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.732206 (E_RNA) where: Base-Base interactions energy: -371.529 where: short stacking energy: -137.031 Base-Backbone interact. energy: -0.930 local terms energy: -128.273035 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -34.410 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: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -444.709772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.709772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.989798 (E_RNA) where: Base-Base interactions energy: -342.284 where: short stacking energy: -121.620 Base-Backbone interact. energy: -0.452 local terms energy: -107.253651 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -602.477525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.826373 (E_RNA) where: Base-Base interactions energy: -444.899 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.576 local terms energy: -157.351172 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.257106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.257106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387050 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.122 local terms energy: -156.472512 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -595.148302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.148302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.301674 (E_RNA) where: Base-Base interactions energy: -434.946 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.002 local terms energy: -160.353640 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -49.392 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -581.721260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.721260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.882071 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.001 local terms energy: -156.330583 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.588 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: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -568.988348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.988348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.424284 (E_RNA) where: Base-Base interactions energy: -423.056 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.001 local terms energy: -148.798435 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -584.149981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.149981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549042 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.240 local terms energy: -146.208671 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -519.732663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.732663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.102735 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.453 local terms energy: -124.569105 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -500.713967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.713967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.841883 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.886 local terms energy: -123.840112 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -494.825743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.825743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.010687 (E_RNA) where: Base-Base interactions energy: -372.124 where: short stacking energy: -142.606 Base-Backbone interact. energy: 1.083 local terms energy: -125.970086 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -474.905007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.905007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.520460 (E_RNA) where: Base-Base interactions energy: -364.071 where: short stacking energy: -134.080 Base-Backbone interact. energy: -0.073 local terms energy: -112.376279 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -596.747601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.747601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.016038 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.002 local terms energy: -157.123883 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -47.421 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: 293 Temperature: 0.950000 Total energy: -603.603788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.603788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.885475 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.042 local terms energy: -171.014023 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.001 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: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -596.780471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.780471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012853 (E_RNA) where: Base-Base interactions energy: -433.714 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.419 local terms energy: -162.879926 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -594.853437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.853437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098326 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.003 local terms energy: -168.993420 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -578.107944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.107944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.723366 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.009 local terms energy: -158.235382 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -579.632920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.632920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.161747 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.589 local terms energy: -157.797865 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -545.293330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.293330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.385801 (E_RNA) where: Base-Base interactions energy: -411.734 where: short stacking energy: -154.200 Base-Backbone interact. energy: 0.864 local terms energy: -135.515897 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -512.512501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.512501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.068081 (E_RNA) where: Base-Base interactions energy: -379.658 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.556 local terms energy: -133.854031 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -492.717508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.717508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.129270 (E_RNA) where: Base-Base interactions energy: -367.776 where: short stacking energy: -132.945 Base-Backbone interact. energy: -1.053 local terms energy: -130.300005 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -484.133953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.133953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.467164 (E_RNA) where: Base-Base interactions energy: -378.330 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.176 local terms energy: -106.961544 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -611.534081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.534081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.987627 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -171.404 Base-Backbone interact. energy: -0.238 local terms energy: -169.829721 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -52.214 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: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -605.156496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.156496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.570806 (E_RNA) where: Base-Base interactions energy: -446.047 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.001 local terms energy: -159.523707 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -592.231372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.231372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468041 (E_RNA) where: Base-Base interactions energy: -430.615 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.008 local terms energy: -162.327414 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -582.904387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.904387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.151154 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.044 local terms energy: -150.631299 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -48.587 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: 294 Temperature: 1.100000 Total energy: -591.487971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.487971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974306 (E_RNA) where: Base-Base interactions energy: -435.549 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.001 local terms energy: -156.424821 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -572.309860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.309860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.513301 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.000 local terms energy: -157.765681 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -519.943695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.943695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.243893 (E_RNA) where: Base-Base interactions energy: -390.202 where: short stacking energy: -138.727 Base-Backbone interact. energy: -0.092 local terms energy: -130.949552 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 1.300 (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: 294 Temperature: 1.250000 Total energy: -506.840924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.840924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.755058 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -131.734 Base-Backbone interact. energy: -0.579 local terms energy: -135.992436 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -497.977233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.977233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.428990 (E_RNA) where: Base-Base interactions energy: -376.238 where: short stacking energy: -134.243 Base-Backbone interact. energy: 1.129 local terms energy: -123.319966 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -474.562413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.562413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.995429 (E_RNA) where: Base-Base interactions energy: -347.452 where: short stacking energy: -135.191 Base-Backbone interact. energy: 2.207 local terms energy: -132.750997 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -605.056476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.056476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255940 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.001 local terms energy: -166.343489 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -605.714994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.714994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.815418 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.252 local terms energy: -163.911695 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.836 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: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -591.196036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.386880 (E_RNA) where: Base-Base interactions energy: -432.343 where: short stacking energy: -165.636 Base-Backbone interact. energy: 0.304 local terms energy: -159.347825 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -594.464911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.682173 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.241 local terms energy: -162.828646 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.133 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -578.978350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.978350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130844 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -157.345 Base-Backbone interact. energy: -0.009 local terms energy: -160.527015 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -577.501826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.817292 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.001 local terms energy: -150.403632 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -45.875 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: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -516.699737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.699737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.266967 (E_RNA) where: Base-Base interactions energy: -394.575 where: short stacking energy: -144.386 Base-Backbone interact. energy: 3.241 local terms energy: -126.932156 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -519.399082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.399082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.338026 (E_RNA) where: Base-Base interactions energy: -394.141 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.037 local terms energy: -128.159507 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -499.941687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.941687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.008871 (E_RNA) where: Base-Base interactions energy: -376.970 where: short stacking energy: -141.139 Base-Backbone interact. energy: 1.274 local terms energy: -125.313144 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -471.356074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.356074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.234050 (E_RNA) where: Base-Base interactions energy: -333.131 where: short stacking energy: -120.329 Base-Backbone interact. energy: -0.268 local terms energy: -140.835820 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -604.675810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.675810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.745983 (E_RNA) where: Base-Base interactions energy: -442.517 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.012 local terms energy: -162.217244 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -590.425081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.566513 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.042 local terms energy: -150.502644 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -49.129 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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -598.436904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.436904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252979 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.000 local terms energy: -168.612810 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -586.696419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.855987 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.321 local terms energy: -156.300755 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -578.998937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.998937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.190004 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.001 local terms energy: -148.438104 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.940 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: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -582.407427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.407427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778696 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.438 local terms energy: -161.116631 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -526.393371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.393371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.319966 (E_RNA) where: Base-Base interactions energy: -385.994 where: short stacking energy: -142.435 Base-Backbone interact. energy: 1.276 local terms energy: -142.602782 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -496.604870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.604870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.575166 (E_RNA) where: Base-Base interactions energy: -363.940 where: short stacking energy: -135.105 Base-Backbone interact. energy: 3.055 local terms energy: -136.689943 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -473.031913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.031913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.091379 (E_RNA) where: Base-Base interactions energy: -356.715 where: short stacking energy: -128.799 Base-Backbone interact. energy: -0.762 local terms energy: -119.614322 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -481.153409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.153409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.343084 (E_RNA) where: Base-Base interactions energy: -360.045 where: short stacking energy: -134.870 Base-Backbone interact. energy: -0.133 local terms energy: -124.165115 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -612.815085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.815085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.927946 (E_RNA) where: Base-Base interactions energy: -451.599 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.001 local terms energy: -161.328414 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -594.620375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.620375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107930 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.129 local terms energy: -163.748633 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -601.431212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.756599 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.000 local terms energy: -168.345869 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -592.647948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.647948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940578 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.012 local terms energy: -156.204170 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -49.620 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: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -577.527521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.026090 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.004 local terms energy: -151.901510 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -583.326497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.974489 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.001 local terms energy: -152.209474 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -534.174310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.174310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.717803 (E_RNA) where: Base-Base interactions energy: -392.998 where: short stacking energy: -145.176 Base-Backbone interact. energy: 3.339 local terms energy: -145.058857 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -482.157102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.157102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.856648 (E_RNA) where: Base-Base interactions energy: -367.985 where: short stacking energy: -135.709 Base-Backbone interact. energy: -0.113 local terms energy: -120.758536 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -499.242510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.242510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.058182 (E_RNA) where: Base-Base interactions energy: -361.723 where: short stacking energy: -132.258 Base-Backbone interact. energy: -1.764 local terms energy: -137.571592 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -475.397030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.397030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.243415 (E_RNA) where: Base-Base interactions energy: -355.596 where: short stacking energy: -128.128 Base-Backbone interact. energy: 0.293 local terms energy: -125.265650 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -603.091465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.091465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.548975 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.252 local terms energy: -164.491868 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -602.472050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.472050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.847040 (E_RNA) where: Base-Base interactions energy: -442.896 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.041 local terms energy: -159.909484 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -588.802827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.802827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.105813 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.158 local terms energy: -161.130016 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -591.676281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.676281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.863146 (E_RNA) where: Base-Base interactions energy: -439.281 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.000 local terms energy: -152.581787 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -576.450481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.450481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653536 (E_RNA) where: Base-Base interactions energy: -425.349 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.003 local terms energy: -151.301462 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -48.535 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -563.732241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771825 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -146.930 Base-Backbone interact. energy: -0.001 local terms energy: -151.384519 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -530.931090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.931090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.821614 (E_RNA) where: Base-Base interactions energy: -389.617 where: short stacking energy: -139.712 Base-Backbone interact. energy: 0.106 local terms energy: -142.310422 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -37.500 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: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -446.727706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.727706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.572011 (E_RNA) where: Base-Base interactions energy: -337.264 where: short stacking energy: -131.763 Base-Backbone interact. energy: 1.349 local terms energy: -117.657042 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -498.206236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.206236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.757110 (E_RNA) where: Base-Base interactions energy: -369.663 where: short stacking energy: -127.852 Base-Backbone interact. energy: -0.282 local terms energy: -129.812245 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -455.040477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.040477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.128386 (E_RNA) where: Base-Base interactions energy: -346.345 where: short stacking energy: -128.368 Base-Backbone interact. energy: -0.267 local terms energy: -111.588224 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -604.608280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.754640 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.313 local terms energy: -163.620588 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -49.832 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: 299 Temperature: 0.950000 Total energy: -606.597469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.597469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.675959 (E_RNA) where: Base-Base interactions energy: -438.959 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.043 local terms energy: -167.673256 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -595.713540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.713540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.825132 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.002 local terms energy: -157.797712 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -599.668336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.668336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.755654 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.000 local terms energy: -166.787764 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -573.840638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.184040 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.000 local terms energy: -154.027345 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.728 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: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -573.429613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.429613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.851833 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.001 local terms energy: -151.075954 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -546.134113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.134113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.367693 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -156.198 Base-Backbone interact. energy: -2.574 local terms energy: -140.169920 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -504.631704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.631704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.574062 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -143.842 Base-Backbone interact. energy: -0.726 local terms energy: -130.834274 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 5.942 (S_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: -428.126291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.126291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.998549 (E_RNA) where: Base-Base interactions energy: -302.474 where: short stacking energy: -113.088 Base-Backbone interact. energy: -0.285 local terms energy: -136.239481 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 10.872 (S_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: 299 Temperature: 1.350000 Total energy: -469.420017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.420017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.529571 (E_RNA) where: Base-Base interactions energy: -352.414 where: short stacking energy: -124.659 Base-Backbone interact. energy: 2.561 local terms energy: -124.099980 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -609.370117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.370117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.521355 (E_RNA) where: Base-Base interactions energy: -439.677 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.002 local terms energy: -169.841881 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.418 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: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -609.267968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.267968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.551663 (E_RNA) where: Base-Base interactions energy: -447.195 where: short stacking energy: -174.891 Base-Backbone interact. energy: -0.001 local terms energy: -162.355490 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -594.541128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.541128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.031818 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.280 local terms energy: -162.640132 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -587.300425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.300425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711799 (E_RNA) where: Base-Base interactions energy: -429.122 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.004 local terms energy: -158.585890 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -577.594346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.594346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190306 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.102 local terms energy: -155.140903 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -576.905447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.905447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219685 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.000 local terms energy: -155.487022 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -553.710783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.710783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.887665 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.487 local terms energy: -139.838281 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -43.791 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -496.249439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.249439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.974220 (E_RNA) where: Base-Base interactions energy: -366.452 where: short stacking energy: -134.424 Base-Backbone interact. energy: 1.531 local terms energy: -132.053554 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -37.076 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: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -486.996638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.996638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.134778 (E_RNA) where: Base-Base interactions energy: -364.108 where: short stacking energy: -129.669 Base-Backbone interact. energy: -0.199 local terms energy: -128.229287 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -436.550469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.550469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.640141 (E_RNA) where: Base-Base interactions energy: -310.226 where: short stacking energy: -124.251 Base-Backbone interact. energy: 1.054 local terms energy: -136.467967 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 9.090 (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: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -602.610691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.610691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.868901 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.239 local terms energy: -163.798590 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.753 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -603.475020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.657112 (E_RNA) where: Base-Base interactions energy: -445.568 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.411 local terms energy: -157.677929 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -597.983641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709983 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.000 local terms energy: -171.783092 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -580.506445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.506445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.752513 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.001 local terms energy: -154.732701 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -585.299242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.299242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.503380 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.000 local terms energy: -160.867798 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -48.256 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: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -580.509202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.509202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.530329 (E_RNA) where: Base-Base interactions energy: -431.094 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.001 local terms energy: -149.434853 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -536.418581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.418581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.293230 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.847 local terms energy: -138.231271 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -42.131 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -501.912210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.912210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.391961 (E_RNA) where: Base-Base interactions energy: -371.416 where: short stacking energy: -139.134 Base-Backbone interact. energy: 2.038 local terms energy: -137.202120 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -486.694360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.694360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.086358 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -132.201 Base-Backbone interact. energy: -0.378 local terms energy: -118.689348 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -477.414502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.414502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.035419 (E_RNA) where: Base-Base interactions energy: -357.222 where: short stacking energy: -129.110 Base-Backbone interact. energy: 0.416 local terms energy: -123.229771 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -606.598735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.598735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.687401 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.291 local terms energy: -164.048283 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.737 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: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -593.429284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.653613 (E_RNA) where: Base-Base interactions energy: -439.384 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.001 local terms energy: -154.268026 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -580.823546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.823546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.006618 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.290 local terms energy: -147.161294 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -584.686950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.686950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.052299 (E_RNA) where: Base-Base interactions energy: -431.331 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.002 local terms energy: -153.720093 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -578.682503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898372 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.000 local terms energy: -155.095097 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -573.853459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.853459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.051671 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -160.160 Base-Backbone interact. energy: -0.211 local terms energy: -146.051935 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.115 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: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -519.722558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.722558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.772547 (E_RNA) where: Base-Base interactions energy: -381.552 where: short stacking energy: -136.558 Base-Backbone interact. energy: 1.497 local terms energy: -140.717947 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -533.380411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.380411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.747725 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -147.115 Base-Backbone interact. energy: 0.282 local terms energy: -139.613358 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -557.268468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.268468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.730466 (E_RNA) where: Base-Base interactions energy: -415.755 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.000 local terms energy: -142.485130 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -466.503636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.503636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.912355 (E_RNA) where: Base-Base interactions energy: -353.536 where: short stacking energy: -129.218 Base-Backbone interact. energy: -0.592 local terms energy: -113.783713 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 1.409 (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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -614.585973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.585973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.804058 (E_RNA) where: Base-Base interactions energy: -443.520 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.000 local terms energy: -171.284045 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -52.188 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: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -599.899149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.899149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.009131 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.006 local terms energy: -166.341928 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.452 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: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -585.638428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.638428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.012515 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.002 local terms energy: -154.508613 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -47.656 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: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -589.870584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.870584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.087582 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.004 local terms energy: -155.788187 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -50.094 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -584.880320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.880320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.076830 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.001 local terms energy: -161.545179 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -582.695726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.695726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.060002 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.001 local terms energy: -149.173325 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -497.492428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.492428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.840991 (E_RNA) where: Base-Base interactions energy: -382.381 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.040 local terms energy: -121.092148 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -545.745384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139605 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -149.572 Base-Backbone interact. energy: -0.005 local terms energy: -141.453164 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -525.721557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.721557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.048379 (E_RNA) where: Base-Base interactions energy: -397.093 where: short stacking energy: -148.947 Base-Backbone interact. energy: 1.676 local terms energy: -131.631257 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -464.171019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.171019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.461660 (E_RNA) where: Base-Base interactions energy: -331.963 where: short stacking energy: -124.886 Base-Backbone interact. energy: -0.026 local terms energy: -134.473142 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -616.459491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.459491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.549463 (E_RNA) where: Base-Base interactions energy: -445.862 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.321 local terms energy: -170.367029 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -49.419 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: 304 Temperature: 0.950000 Total energy: -603.328665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.328665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.472135 (E_RNA) where: Base-Base interactions energy: -438.477 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.000 local terms energy: -164.994288 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -590.501383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.619532 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.001 local terms energy: -159.591682 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -582.197969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.197969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.258713 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.004 local terms energy: -154.747153 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.621 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: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -583.583019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.583019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.831885 (E_RNA) where: Base-Base interactions energy: -429.244 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.001 local terms energy: -155.630923 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -583.384333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.384333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972016 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.000 local terms energy: -158.524233 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -560.261053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.261053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554381 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.179 local terms energy: -143.447423 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -503.609949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.609949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.454594 (E_RNA) where: Base-Base interactions energy: -380.772 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.245 local terms energy: -126.351481 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -523.499378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.499378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.748264 (E_RNA) where: Base-Base interactions energy: -380.238 where: short stacking energy: -140.022 Base-Backbone interact. energy: -0.074 local terms energy: -144.435766 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -494.012363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.012363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.728760 (E_RNA) where: Base-Base interactions energy: -359.869 where: short stacking energy: -129.120 Base-Backbone interact. energy: -0.182 local terms energy: -135.677556 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 1.716 (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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -618.329659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.329659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.535499 (E_RNA) where: Base-Base interactions energy: -446.074 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.006 local terms energy: -172.455548 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -51.659 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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -608.404051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.404051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.551418 (E_RNA) where: Base-Base interactions energy: -448.902 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.122 local terms energy: -159.527386 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -587.801649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.801649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121011 (E_RNA) where: Base-Base interactions energy: -434.129 where: short stacking energy: -162.020 Base-Backbone interact. energy: -1.015 local terms energy: -152.976445 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.273 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -587.690263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.690263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.828575 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.007 local terms energy: -162.742833 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -576.135401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.135401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724164 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.001 local terms energy: -149.129451 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -577.598912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.598912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.831931 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.198 local terms energy: -154.943900 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -557.610586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.892041 (E_RNA) where: Base-Base interactions energy: -411.422 where: short stacking energy: -153.453 Base-Backbone interact. energy: -0.002 local terms energy: -146.468782 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -46.088 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: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -519.308872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.308872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.703729 (E_RNA) where: Base-Base interactions energy: -382.242 where: short stacking energy: -143.385 Base-Backbone interact. energy: -1.853 local terms energy: -136.607982 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -491.562155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.562155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.005678 (E_RNA) where: Base-Base interactions energy: -380.029 where: short stacking energy: -130.707 Base-Backbone interact. energy: -0.361 local terms energy: -112.615840 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -482.932896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.932896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.315555 (E_RNA) where: Base-Base interactions energy: -349.261 where: short stacking energy: -122.790 Base-Backbone interact. energy: 1.941 local terms energy: -136.996181 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 1.383 (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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -608.926229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.926229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.994605 (E_RNA) where: Base-Base interactions energy: -446.972 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.006 local terms energy: -162.016631 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -604.106085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.106085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.329722 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.054 local terms energy: -165.192559 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.758 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: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -599.361871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.361871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504114 (E_RNA) where: Base-Base interactions energy: -439.070 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.003 local terms energy: -160.431077 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -49.710 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: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -577.635956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.635956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.828416 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.008 local terms energy: -153.343045 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -46.559 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -577.250458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.250458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.516925 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.001 local terms energy: -154.133245 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -571.651209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.651209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.916384 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.004 local terms energy: -151.904045 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.463 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: 306 Temperature: 1.200000 Total energy: -561.279674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.718267 (E_RNA) where: Base-Base interactions energy: -419.973 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.001 local terms energy: -141.744278 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -49.263 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -520.355962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.158971 (E_RNA) where: Base-Base interactions energy: -398.941 where: short stacking energy: -149.646 Base-Backbone interact. energy: 2.721 local terms energy: -124.939734 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -508.873061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.873061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.178557 (E_RNA) where: Base-Base interactions energy: -377.361 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.639 local terms energy: -134.178677 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -498.706463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.706463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.955272 (E_RNA) where: Base-Base interactions energy: -370.294 where: short stacking energy: -138.904 Base-Backbone interact. energy: 0.224 local terms energy: -130.885067 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -606.353995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.518933 (E_RNA) where: Base-Base interactions energy: -445.034 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.041 local terms energy: -161.444301 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -610.269399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.269399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.501042 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.000 local terms energy: -177.065634 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -601.117675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.117675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.305098 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.527 local terms energy: -159.754385 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -573.137160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.137160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.453992 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.073 local terms energy: -153.317649 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -591.798387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.798387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.170956 (E_RNA) where: Base-Base interactions energy: -431.718 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.000 local terms energy: -161.105884 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -561.123755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.123755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.345358 (E_RNA) where: Base-Base interactions energy: -416.394 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.001 local terms energy: -144.950317 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.507 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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -564.210730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.210730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.511296 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.016 local terms energy: -142.184621 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -47.956 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: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -524.077544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.077544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.164189 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -139.401 Base-Backbone interact. energy: -1.318 local terms energy: -138.556260 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -484.691412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.691412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.032409 (E_RNA) where: Base-Base interactions energy: -364.763 where: short stacking energy: -134.651 Base-Backbone interact. energy: 0.887 local terms energy: -125.567817 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -474.080227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.080227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.756298 (E_RNA) where: Base-Base interactions energy: -365.241 where: short stacking energy: -128.542 Base-Backbone interact. energy: 0.594 local terms energy: -111.109497 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -610.766248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.766248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.878258 (E_RNA) where: Base-Base interactions energy: -451.001 where: short stacking energy: -174.718 Base-Backbone interact. energy: -0.122 local terms energy: -159.755184 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -599.974454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.122515 (E_RNA) where: Base-Base interactions energy: -443.727 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.000 local terms energy: -156.395433 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.616 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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -574.134965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358649 (E_RNA) where: Base-Base interactions energy: -427.819 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.252 local terms energy: -146.288556 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -49.931 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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -591.440216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.440216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.515211 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.002 local terms energy: -155.377711 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -578.235141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.235141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.863481 (E_RNA) where: Base-Base interactions energy: -426.264 where: short stacking energy: -158.008 Base-Backbone interact. energy: 0.933 local terms energy: -153.532735 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -577.821397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.821397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.132750 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.534 local terms energy: -147.558358 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -526.245573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.245573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.180186 (E_RNA) where: Base-Base interactions energy: -393.178 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.906 local terms energy: -133.095619 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -552.395756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.073676 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.139 local terms energy: -135.776948 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -511.009312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.009312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.046761 (E_RNA) where: Base-Base interactions energy: -388.982 where: short stacking energy: -142.240 Base-Backbone interact. energy: 2.186 local terms energy: -127.249951 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -485.006645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.006645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.409269 (E_RNA) where: Base-Base interactions energy: -371.663 where: short stacking energy: -129.896 Base-Backbone interact. energy: -0.126 local terms energy: -115.256349 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -605.781714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.781714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.843452 (E_RNA) where: Base-Base interactions energy: -438.085 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.123 local terms energy: -167.635713 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -606.162870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.162870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283586 (E_RNA) where: Base-Base interactions energy: -444.700 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.002 local terms energy: -161.581648 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -50.124 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -583.266276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.266276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.325999 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.243 local terms energy: -158.982543 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -576.607536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.607536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.149340 (E_RNA) where: Base-Base interactions energy: -426.532 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.018 local terms energy: -150.599384 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -46.940 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -587.695981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.695981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.851922 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.003 local terms energy: -158.649364 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -577.728541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.959243 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.001 local terms energy: -149.510186 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -527.445011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.445011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.725243 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -139.089 Base-Backbone interact. energy: 2.174 local terms energy: -146.820640 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -557.582878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.582878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.230102 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.004 local terms energy: -149.997316 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -47.082 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -502.805479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.805479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.358408 (E_RNA) where: Base-Base interactions energy: -381.131 where: short stacking energy: -137.664 Base-Backbone interact. energy: 1.070 local terms energy: -124.297387 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -37.664 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: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -493.758539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.758539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.952960 (E_RNA) where: Base-Base interactions energy: -381.769 where: short stacking energy: -135.966 Base-Backbone interact. energy: -0.037 local terms energy: -114.361904 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 2.194 (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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -609.179407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.179407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.233609 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.001 local terms energy: -169.574287 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -604.250320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.250320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.432558 (E_RNA) where: Base-Base interactions energy: -437.950 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.041 local terms energy: -166.441539 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -598.132359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.132359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.225830 (E_RNA) where: Base-Base interactions energy: -431.934 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.207 local terms energy: -166.084944 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -48.411 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -583.832298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.832298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.035097 (E_RNA) where: Base-Base interactions energy: -439.006 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.242 local terms energy: -145.267723 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -573.877832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.877832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.482357 (E_RNA) where: Base-Base interactions energy: -430.108 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.631 local terms energy: -143.743846 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -586.833712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420034 (E_RNA) where: Base-Base interactions energy: -431.895 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.001 local terms energy: -155.524426 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -558.316415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.316415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.817502 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.050 local terms energy: -142.246805 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -518.807090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.807090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.106294 (E_RNA) where: Base-Base interactions energy: -394.547 where: short stacking energy: -146.373 Base-Backbone interact. energy: 5.372 local terms energy: -134.931899 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -497.533889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.533889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.866380 (E_RNA) where: Base-Base interactions energy: -376.956 where: short stacking energy: -140.998 Base-Backbone interact. energy: -0.793 local terms energy: -122.117626 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -462.934907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.934907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.911687 (E_RNA) where: Base-Base interactions energy: -350.035 where: short stacking energy: -131.271 Base-Backbone interact. energy: 0.190 local terms energy: -118.066350 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -610.065599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.065599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.176492 (E_RNA) where: Base-Base interactions energy: -443.502 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.001 local terms energy: -166.673663 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -603.243233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.243233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.375919 (E_RNA) where: Base-Base interactions energy: -439.872 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.086 local terms energy: -163.418739 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -595.358474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.358474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.587598 (E_RNA) where: Base-Base interactions energy: -433.815 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.197 local terms energy: -161.575840 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -49.998 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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -583.903152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.903152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192011 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.001 local terms energy: -153.524197 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -578.191951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.191951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596306 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.631 local terms energy: -155.562668 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -572.823318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.823318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.108438 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.002 local terms energy: -146.493711 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -47.464 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: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -567.978658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.978658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303407 (E_RNA) where: Base-Base interactions energy: -425.915 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.001 local terms energy: -142.387510 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -508.488715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.488715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.956526 (E_RNA) where: Base-Base interactions energy: -382.165 where: short stacking energy: -130.754 Base-Backbone interact. energy: -0.244 local terms energy: -126.547321 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -36.324 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: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -518.759589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.759589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.184978 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -144.484 Base-Backbone interact. energy: 1.507 local terms energy: -126.538158 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -37.913 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: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -465.646489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.646489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.949977 (E_RNA) where: Base-Base interactions energy: -340.515 where: short stacking energy: -136.972 Base-Backbone interact. energy: -0.008 local terms energy: -131.426053 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -599.645575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.645575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.820343 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.158 local terms energy: -168.517639 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -50.413 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: 312 Temperature: 0.950000 Total energy: -601.313624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.313624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.815511 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.588 local terms energy: -167.511331 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -48.185 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: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -592.120603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545055 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.000 local terms energy: -167.735208 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -594.182644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.182644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.607630 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -165.445 Base-Backbone interact. energy: -0.173 local terms energy: -164.731158 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -52.270 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: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -573.477638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.477638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.252814 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.081 local terms energy: -150.701710 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -569.839340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187906 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.280 local terms energy: -142.288631 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -46.045 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: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -571.239546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.539086 (E_RNA) where: Base-Base interactions energy: -426.076 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.002 local terms energy: -145.461668 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -505.939528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.939528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.234366 (E_RNA) where: Base-Base interactions energy: -374.756 where: short stacking energy: -143.239 Base-Backbone interact. energy: -0.571 local terms energy: -131.907587 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 1.295 (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: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -491.979801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.979801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.967543 (E_RNA) where: Base-Base interactions energy: -375.392 where: short stacking energy: -130.804 Base-Backbone interact. energy: -0.727 local terms energy: -120.066726 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -513.002486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.002486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.273487 (E_RNA) where: Base-Base interactions energy: -374.355 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.991 local terms energy: -139.144194 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -599.630294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.630294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.850410 (E_RNA) where: Base-Base interactions energy: -449.827 where: short stacking energy: -172.885 Base-Backbone interact. energy: -0.007 local terms energy: -150.139070 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -598.824851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.427863 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.000 local terms energy: -163.890312 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -50.898 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -594.961739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.581340 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.000 local terms energy: -162.512597 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -50.109 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -586.097452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.097452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203051 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.001 local terms energy: -156.228097 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -580.074237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.074237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.216597 (E_RNA) where: Base-Base interactions energy: -426.673 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.049 local terms energy: -153.494837 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -571.625837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.625837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.656326 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.197 local terms energy: -147.015724 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -47.835 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: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -570.109945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.109945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.600644 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.591 local terms energy: -152.166171 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -47.714 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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -497.973695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.973695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.357678 (E_RNA) where: Base-Base interactions energy: -362.900 where: short stacking energy: -141.489 Base-Backbone interact. energy: -1.533 local terms energy: -138.925319 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -499.944545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.944545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.700794 (E_RNA) where: Base-Base interactions energy: -367.629 where: short stacking energy: -136.485 Base-Backbone interact. energy: -0.484 local terms energy: -134.587417 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -495.658709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.658709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.268657 (E_RNA) where: Base-Base interactions energy: -373.109 where: short stacking energy: -141.755 Base-Backbone interact. energy: -0.641 local terms energy: -128.685427 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -611.880598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.880598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.037655 (E_RNA) where: Base-Base interactions energy: -442.441 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.041 local terms energy: -170.796521 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -605.312388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.312388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.569265 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.373 local terms energy: -166.111575 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -596.812392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.812392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117952 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.000 local terms energy: -157.146513 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -581.429328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.429328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643181 (E_RNA) where: Base-Base interactions energy: -431.381 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.024 local terms energy: -150.239043 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -577.106404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.106404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.561995 (E_RNA) where: Base-Base interactions energy: -425.852 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.051 local terms energy: -151.658401 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -568.763540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.154455 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.576 local terms energy: -137.245332 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -576.019058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.019058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249383 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.001 local terms energy: -146.225282 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -492.310452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.310452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.041131 (E_RNA) where: Base-Base interactions energy: -356.306 where: short stacking energy: -133.642 Base-Backbone interact. energy: -1.222 local terms energy: -137.512775 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -500.067554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.067554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.276077 (E_RNA) where: Base-Base interactions energy: -383.948 where: short stacking energy: -137.285 Base-Backbone interact. energy: -0.523 local terms energy: -118.769684 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -478.047297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.047297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.675849 (E_RNA) where: Base-Base interactions energy: -363.034 where: short stacking energy: -133.764 Base-Backbone interact. energy: 0.921 local terms energy: -120.562405 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -608.836787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.836787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.062514 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -172.443 Base-Backbone interact. energy: -0.239 local terms energy: -168.253983 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -609.395403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.395403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.416705 (E_RNA) where: Base-Base interactions energy: -449.900 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.001 local terms energy: -159.516367 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -49.573 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -590.642131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.642131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.817483 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.587 local terms energy: -159.487151 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -588.573273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.573273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.842731 (E_RNA) where: Base-Base interactions energy: -429.139 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.289 local terms energy: -159.414103 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -48.919 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: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -582.301669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.301669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.728907 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.240 local terms energy: -153.793507 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -568.350405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.350405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.151748 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.165 local terms energy: -146.696636 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -559.883694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.883694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.275591 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.006 local terms energy: -148.956077 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -47.465 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: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -511.641801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.641801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.939981 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -143.575 Base-Backbone interact. energy: -2.051 local terms energy: -125.751257 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -480.167048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.167048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.360039 (E_RNA) where: Base-Base interactions energy: -359.425 where: short stacking energy: -130.422 Base-Backbone interact. energy: -0.128 local terms energy: -122.806948 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -487.271796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.271796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.506989 (E_RNA) where: Base-Base interactions energy: -368.662 where: short stacking energy: -132.687 Base-Backbone interact. energy: 2.114 local terms energy: -123.959157 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -606.776018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.776018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.851587 (E_RNA) where: Base-Base interactions energy: -448.542 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.041 local terms energy: -158.268315 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -47.881 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: 316 Temperature: 0.950000 Total energy: -600.980578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.679392 (E_RNA) where: Base-Base interactions energy: -442.256 where: short stacking energy: -166.941 Base-Backbone interact. energy: -0.124 local terms energy: -160.482787 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -592.564477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.564477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803182 (E_RNA) where: Base-Base interactions energy: -439.094 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.000 local terms energy: -153.708769 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -581.448905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.833317 (E_RNA) where: Base-Base interactions energy: -427.899 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.001 local terms energy: -154.998361 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -573.828443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.934096 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.116 local terms energy: -146.794163 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -45.364 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: 316 Temperature: 1.150000 Total energy: -574.114338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.114338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.447408 (E_RNA) where: Base-Base interactions energy: -420.186 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.001 local terms energy: -154.260667 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -561.741790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.741790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.987806 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.002 local terms energy: -138.797910 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -47.438 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -520.572989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.572989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.055432 (E_RNA) where: Base-Base interactions energy: -379.052 where: short stacking energy: -139.370 Base-Backbone interact. energy: 0.281 local terms energy: -142.452348 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -498.763046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.763046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.608205 (E_RNA) where: Base-Base interactions energy: -368.339 where: short stacking energy: -137.775 Base-Backbone interact. energy: -0.433 local terms energy: -132.836377 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -447.720477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.720477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.732256 (E_RNA) where: Base-Base interactions energy: -338.170 where: short stacking energy: -123.504 Base-Backbone interact. energy: 0.660 local terms energy: -116.222562 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -604.945958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.124642 (E_RNA) where: Base-Base interactions energy: -444.957 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.001 local terms energy: -160.167044 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -48.809 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: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -594.491769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.491769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603803 (E_RNA) where: Base-Base interactions energy: -441.712 where: short stacking energy: -171.763 Base-Backbone interact. energy: 0.115 local terms energy: -153.655986 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -600.114289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268720 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.001 local terms energy: -161.314151 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -575.823484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.823484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.275987 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.001 local terms energy: -150.589531 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -589.544726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.544726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.735800 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.000 local terms energy: -156.750642 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -566.789209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.789209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.975106 (E_RNA) where: Base-Base interactions energy: -424.735 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.243 local terms energy: -141.997720 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -573.879283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.879283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365140 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.577 local terms energy: -150.249621 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -515.312722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.312722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.514967 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -141.340 Base-Backbone interact. energy: -0.356 local terms energy: -116.916466 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 1.202 (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: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -517.647595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.647595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314904 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -140.317 Base-Backbone interact. energy: 1.371 local terms energy: -130.426759 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -460.097484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.097484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.626566 (E_RNA) where: Base-Base interactions energy: -346.527 where: short stacking energy: -125.838 Base-Backbone interact. energy: 4.007 local terms energy: -121.106041 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -595.522991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.522991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.824568 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.001 local terms energy: -158.896483 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.498 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: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -609.420835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.420835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.457943 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.239 local terms energy: -172.165125 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -51.167 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: 318 Temperature: 1.000000 Total energy: -600.400918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.400918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.536532 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.002 local terms energy: -160.994902 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -585.751062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.751062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.026087 (E_RNA) where: Base-Base interactions energy: -426.699 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.002 local terms energy: -159.325033 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -576.494709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.494709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702991 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.363 local terms energy: -155.004421 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -569.875824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.875824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.763279 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.043 local terms energy: -157.427788 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -568.487903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.487903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.524747 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.126 local terms energy: -154.060581 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -47.202 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: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -500.379924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.379924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.431157 (E_RNA) where: Base-Base interactions energy: -378.061 where: short stacking energy: -136.866 Base-Backbone interact. energy: 1.113 local terms energy: -125.482838 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -511.671353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.671353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.604522 (E_RNA) where: Base-Base interactions energy: -377.871 where: short stacking energy: -145.542 Base-Backbone interact. energy: 1.230 local terms energy: -135.963502 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -462.687411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.687411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.540086 (E_RNA) where: Base-Base interactions energy: -360.256 where: short stacking energy: -120.956 Base-Backbone interact. energy: 1.586 local terms energy: -109.870151 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -608.623770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.623770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.987108 (E_RNA) where: Base-Base interactions energy: -446.288 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.362 local terms energy: -162.337065 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.797 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: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -610.628893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.628893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.674678 (E_RNA) where: Base-Base interactions energy: -448.721 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.000 local terms energy: -161.953190 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -596.109713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.109713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.222735 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.002 local terms energy: -159.704441 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -586.847077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227046 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.003 local terms energy: -154.395509 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.140 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: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -575.076215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.076215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.484178 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.001 local terms energy: -158.294600 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.284 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -562.119878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.119878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.461846 (E_RNA) where: Base-Base interactions energy: -416.073 where: short stacking energy: -162.279 Base-Backbone interact. energy: 0.636 local terms energy: -148.212082 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -568.607979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.607979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.722262 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.001 local terms energy: -150.168256 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -50.604 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -517.557950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.557950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.472262 (E_RNA) where: Base-Base interactions energy: -379.619 where: short stacking energy: -132.373 Base-Backbone interact. energy: 0.457 local terms energy: -140.310784 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -499.045955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.045955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.924202 (E_RNA) where: Base-Base interactions energy: -365.169 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.597 local terms energy: -136.744454 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -452.748309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.748309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.687449 (E_RNA) where: Base-Base interactions energy: -333.058 where: short stacking energy: -127.096 Base-Backbone interact. energy: -0.480 local terms energy: -123.149115 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -609.595220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.595220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.970139 (E_RNA) where: Base-Base interactions energy: -446.049 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.003 local terms energy: -163.918941 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -52.071 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -594.392166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.392166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.633314 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.001 local terms energy: -159.367895 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -597.541082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.763011 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.003 local terms energy: -160.232619 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -586.338277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.338277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658544 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.001 local terms energy: -153.596756 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -584.501061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.501061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.924465 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.031 local terms energy: -161.168661 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -562.647647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.647647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.365294 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.002 local terms energy: -150.935467 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -565.556321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.556321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251681 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.296 local terms energy: -155.857364 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.359 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: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -510.923500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.923500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.940796 (E_RNA) where: Base-Base interactions energy: -374.359 where: short stacking energy: -135.148 Base-Backbone interact. energy: 0.275 local terms energy: -137.856876 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -496.782826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.782826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.201259 (E_RNA) where: Base-Base interactions energy: -380.000 where: short stacking energy: -147.217 Base-Backbone interact. energy: 2.217 local terms energy: -121.418493 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -460.098325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.098325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.256838 (E_RNA) where: Base-Base interactions energy: -351.895 where: short stacking energy: -130.493 Base-Backbone interact. energy: 1.961 local terms energy: -116.322542 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -606.353586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.747931 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.205 local terms energy: -160.654360 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -598.558978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.558978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.730269 (E_RNA) where: Base-Base interactions energy: -442.145 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.000 local terms energy: -157.007279 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -589.936720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.936720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.448303 (E_RNA) where: Base-Base interactions energy: -430.486 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.082 local terms energy: -159.880394 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -593.158793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306893 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -166.487 Base-Backbone interact. energy: -0.007 local terms energy: -157.713655 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -49.939 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -571.053675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.053675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.201751 (E_RNA) where: Base-Base interactions energy: -425.960 where: short stacking energy: -160.007 Base-Backbone interact. energy: 0.886 local terms energy: -146.127884 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -47.177 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: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -578.543926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.543926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.970083 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.036 local terms energy: -164.004541 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -551.208191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.208191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.620525 (E_RNA) where: Base-Base interactions energy: -413.190 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.082 local terms energy: -138.349500 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -45.674 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: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -516.432826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.432826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.952318 (E_RNA) where: Base-Base interactions energy: -379.931 where: short stacking energy: -142.384 Base-Backbone interact. energy: -0.054 local terms energy: -138.967945 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -520.609601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.609601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.775241 (E_RNA) where: Base-Base interactions energy: -387.973 where: short stacking energy: -132.517 Base-Backbone interact. energy: 0.879 local terms energy: -135.261765 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -448.419812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.419812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.589406 (E_RNA) where: Base-Base interactions energy: -351.367 where: short stacking energy: -128.350 Base-Backbone interact. energy: 0.825 local terms energy: -105.047952 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -603.401054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.401054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.945952 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.001 local terms energy: -168.968189 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.865 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: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -596.726008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.726008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.031506 (E_RNA) where: Base-Base interactions energy: -437.583 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.731 local terms energy: -159.393544 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -594.914371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164409 (E_RNA) where: Base-Base interactions energy: -430.707 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.126 local terms energy: -164.332092 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -590.778960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.778960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.045843 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.122 local terms energy: -159.547396 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -583.604932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.604932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866912 (E_RNA) where: Base-Base interactions energy: -422.099 where: short stacking energy: -154.754 Base-Backbone interact. energy: -0.002 local terms energy: -161.766405 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.488 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: 322 Temperature: 1.150000 Total energy: -573.464472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.464472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966062 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.006 local terms energy: -147.749378 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -51.167 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -556.536760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.536760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.089301 (E_RNA) where: Base-Base interactions energy: -414.025 where: short stacking energy: -154.743 Base-Backbone interact. energy: 0.519 local terms energy: -143.752044 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.553 (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: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -515.854624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.854624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921980 (E_RNA) where: Base-Base interactions energy: -392.693 where: short stacking energy: -145.532 Base-Backbone interact. energy: 2.905 local terms energy: -127.133554 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -496.817624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.817624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.032228 (E_RNA) where: Base-Base interactions energy: -378.104 where: short stacking energy: -129.651 Base-Backbone interact. energy: 6.636 local terms energy: -127.564730 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -458.481998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.481998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.599672 (E_RNA) where: Base-Base interactions energy: -344.973 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.588 local terms energy: -118.038528 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -608.650935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.650935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.149534 (E_RNA) where: Base-Base interactions energy: -438.551 where: short stacking energy: -169.554 Base-Backbone interact. energy: -0.003 local terms energy: -170.594989 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -51.805 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: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.547649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.547649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637478 (E_RNA) where: Base-Base interactions energy: -436.567 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.574 local terms energy: -164.362185 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -589.540082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.540082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.776321 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.280 local terms energy: -154.609089 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -583.519392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.519392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.740375 (E_RNA) where: Base-Base interactions energy: -430.524 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.001 local terms energy: -153.215904 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -584.500460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.500460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.712288 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.001 local terms energy: -153.789224 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -46.859 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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -571.572793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.572793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.937736 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.000 local terms energy: -151.669807 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -50.711 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: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -553.266778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.266778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.585224 (E_RNA) where: Base-Base interactions energy: -411.324 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.018 local terms energy: -142.242834 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -512.807442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.807442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.007482 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.069 local terms energy: -132.662959 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -501.393624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.393624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.399221 (E_RNA) where: Base-Base interactions energy: -376.954 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.210 local terms energy: -125.234980 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -465.095505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.095505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.022107 (E_RNA) where: Base-Base interactions energy: -359.031 where: short stacking energy: -128.535 Base-Backbone interact. energy: -0.056 local terms energy: -109.372816 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -606.430192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.430192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.544694 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.000 local terms energy: -174.469820 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -50.338 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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -593.863699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.863699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.173382 (E_RNA) where: Base-Base interactions energy: -443.731 where: short stacking energy: -172.466 Base-Backbone interact. energy: -0.372 local terms energy: -151.129737 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -590.917381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.975518 (E_RNA) where: Base-Base interactions energy: -427.321 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.043 local terms energy: -163.610930 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -591.544936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.544936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.787774 (E_RNA) where: Base-Base interactions energy: -442.719 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.001 local terms energy: -149.068272 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -581.170059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.170059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.284843 (E_RNA) where: Base-Base interactions energy: -435.215 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.008 local terms energy: -146.291361 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -574.461141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.461141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.657010 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.239 local terms energy: -153.081744 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -48.650 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -553.633730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.633730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.078265 (E_RNA) where: Base-Base interactions energy: -410.687 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.002 local terms energy: -148.854423 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -504.297929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.297929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.271947 (E_RNA) where: Base-Base interactions energy: -372.579 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.391 local terms energy: -134.302100 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -465.124451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.124451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.420553 (E_RNA) where: Base-Base interactions energy: -349.141 where: short stacking energy: -125.668 Base-Backbone interact. energy: -0.179 local terms energy: -118.100949 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -483.222655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.222655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.331431 (E_RNA) where: Base-Base interactions energy: -361.908 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.181 local terms energy: -124.242165 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -602.570061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.570061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.803204 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.493 local terms energy: -166.029625 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -602.095760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.095760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.215115 (E_RNA) where: Base-Base interactions energy: -438.656 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.599 local terms energy: -162.960655 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -591.500133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.500133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.660626 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.001 local terms energy: -156.103698 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -600.197220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.197220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.546140 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.575 local terms energy: -164.945102 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -588.352565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.352565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.519079 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.291 local terms energy: -162.922358 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -574.864620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.864620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.285012 (E_RNA) where: Base-Base interactions energy: -427.845 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.043 local terms energy: -147.397832 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -540.226156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.226156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.974766 (E_RNA) where: Base-Base interactions energy: -409.557 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.006 local terms energy: -132.933994 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -501.560653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.560653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.045420 (E_RNA) where: Base-Base interactions energy: -364.156 where: short stacking energy: -136.001 Base-Backbone interact. energy: 2.280 local terms energy: -143.930002 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -476.950601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.950601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.722973 (E_RNA) where: Base-Base interactions energy: -366.828 where: short stacking energy: -137.714 Base-Backbone interact. energy: 0.062 local terms energy: -114.449659 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -488.725234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.725234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.342941 (E_RNA) where: Base-Base interactions energy: -386.046 where: short stacking energy: -143.587 Base-Backbone interact. energy: -0.275 local terms energy: -104.021993 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -610.064872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.064872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.307510 (E_RNA) where: Base-Base interactions energy: -443.660 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.001 local terms energy: -166.646828 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -48.974 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -597.581699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.581699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.757936 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.001 local terms energy: -156.401758 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.251 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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -602.413647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.413647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.646734 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.001 local terms energy: -169.835219 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -51.233 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: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -585.096047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.096047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.281637 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.239 local terms energy: -150.255297 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -594.670503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.670503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.213692 (E_RNA) where: Base-Base interactions energy: -436.077 where: short stacking energy: -168.638 Base-Backbone interact. energy: -0.011 local terms energy: -159.126204 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -569.024767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.024767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533894 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.001 local terms energy: -145.342024 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.845 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: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -545.464720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.464720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.488616 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.044 local terms energy: -138.269425 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.527 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -500.670571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.670571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.411628 (E_RNA) where: Base-Base interactions energy: -369.357 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.015 local terms energy: -133.039270 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -503.344831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.344831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.529216 (E_RNA) where: Base-Base interactions energy: -367.986 where: short stacking energy: -128.059 Base-Backbone interact. energy: 0.173 local terms energy: -138.716426 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -470.550285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.550285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.249014 (E_RNA) where: Base-Base interactions energy: -349.078 where: short stacking energy: -129.796 Base-Backbone interact. energy: -0.825 local terms energy: -125.373992 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -609.867103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.867103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.127229 (E_RNA) where: Base-Base interactions energy: -442.152 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.045 local terms energy: -167.930049 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.292 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -608.116739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.116739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288959 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.001 local terms energy: -167.610872 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -601.018712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.018712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.237212 (E_RNA) where: Base-Base interactions energy: -449.824 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.001 local terms energy: -151.412257 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -45.870 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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -597.304866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.714245 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.047 local terms energy: -158.993778 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -569.995843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.995843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.579203 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.243 local terms energy: -146.185965 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -574.916914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.916914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.944943 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.032 local terms energy: -147.618163 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -540.879476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.879476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.099467 (E_RNA) where: Base-Base interactions energy: -399.350 where: short stacking energy: -147.792 Base-Backbone interact. energy: -0.007 local terms energy: -141.780033 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -501.540111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.540111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.254624 (E_RNA) where: Base-Base interactions energy: -379.390 where: short stacking energy: -139.118 Base-Backbone interact. energy: -0.681 local terms energy: -122.182968 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -506.191701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.191701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.666851 (E_RNA) where: Base-Base interactions energy: -378.924 where: short stacking energy: -140.796 Base-Backbone interact. energy: 2.559 local terms energy: -135.255547 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -466.564356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.564356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.844935 (E_RNA) where: Base-Base interactions energy: -357.626 where: short stacking energy: -127.878 Base-Backbone interact. energy: -0.227 local terms energy: -111.992502 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -610.093013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.093013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.211564 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.001 local terms energy: -169.845129 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -51.588 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -607.229849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.229849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.533415 (E_RNA) where: Base-Base interactions energy: -445.258 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.156 local terms energy: -162.119848 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -600.162304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.162304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.274669 (E_RNA) where: Base-Base interactions energy: -436.125 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.001 local terms energy: -164.148724 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.689 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: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -582.629600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.629600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.828016 (E_RNA) where: Base-Base interactions energy: -435.924 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.001 local terms energy: -146.903469 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -579.120782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.120782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421716 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.721 local terms energy: -151.267788 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -578.654079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.170307 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.657 local terms energy: -156.377806 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -519.009033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.009033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.016421 (E_RNA) where: Base-Base interactions energy: -377.232 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.016 local terms energy: -143.767642 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 2.007 (S_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: 328 Temperature: 1.250000 Total energy: -533.236788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.236788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.941075 (E_RNA) where: Base-Base interactions energy: -399.470 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.235 local terms energy: -134.351396 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -488.821592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.821592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.988784 (E_RNA) where: Base-Base interactions energy: -368.767 where: short stacking energy: -125.019 Base-Backbone interact. energy: 0.766 local terms energy: -122.083853 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -486.991910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.991910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.020799 (E_RNA) where: Base-Base interactions energy: -370.924 where: short stacking energy: -141.857 Base-Backbone interact. energy: -0.999 local terms energy: -121.901970 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -606.144192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.144192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.440147 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.157 local terms energy: -166.424826 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -50.839 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -601.820827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.820827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.458761 (E_RNA) where: Base-Base interactions energy: -438.027 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.001 local terms energy: -164.430432 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -48.861 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -595.178901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.178901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845453 (E_RNA) where: Base-Base interactions energy: -433.121 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.042 local terms energy: -162.681758 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.503 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -584.750085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.750085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232324 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.052 local terms energy: -157.963765 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -573.205981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.205981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326013 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.001 local terms energy: -152.562004 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -575.001885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.001885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273870 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.001 local terms energy: -138.652052 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -45.577 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: 329 Temperature: 1.200000 Total energy: -530.936364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.936364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.459411 (E_RNA) where: Base-Base interactions energy: -391.084 where: short stacking energy: -138.784 Base-Backbone interact. energy: 0.363 local terms energy: -143.738121 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -493.055393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.055393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.873676 (E_RNA) where: Base-Base interactions energy: -362.437 where: short stacking energy: -128.461 Base-Backbone interact. energy: 2.139 local terms energy: -136.575951 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 3.818 (S_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: 329 Temperature: 1.300000 Total energy: -526.566230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.566230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.397823 (E_RNA) where: Base-Base interactions energy: -399.204 where: short stacking energy: -151.441 Base-Backbone interact. energy: -0.042 local terms energy: -128.151792 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -479.957280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.957280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.779838 (E_RNA) where: Base-Base interactions energy: -358.263 where: short stacking energy: -123.443 Base-Backbone interact. energy: -0.478 local terms energy: -126.665678 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -608.114002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.114002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.325586 (E_RNA) where: Base-Base interactions energy: -443.299 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.043 local terms energy: -164.983636 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -51.179 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: 330 Temperature: 0.950000 Total energy: -607.531935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.531935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.929435 (E_RNA) where: Base-Base interactions energy: -442.135 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.002 local terms energy: -165.792982 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.705 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: 330 Temperature: 1.000000 Total energy: -598.594517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.594517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953468 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.044 local terms energy: -168.560093 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -584.110507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199597 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.009 local terms energy: -152.547798 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -49.930 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: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -581.251999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.251999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299175 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.011 local terms energy: -153.702675 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -46.922 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: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -572.824404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.824404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.953277 (E_RNA) where: Base-Base interactions energy: -420.487 where: short stacking energy: -161.329 Base-Backbone interact. energy: 0.314 local terms energy: -152.780645 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -494.325867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.325867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.532879 (E_RNA) where: Base-Base interactions energy: -358.824 where: short stacking energy: -136.127 Base-Backbone interact. energy: -0.127 local terms energy: -137.581615 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -512.183105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.183105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.511502 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.780 local terms energy: -144.301445 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -531.593664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.593664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.252274 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -150.131 Base-Backbone interact. energy: -0.033 local terms energy: -128.232189 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -43.685 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -465.886698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.886698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.267618 (E_RNA) where: Base-Base interactions energy: -352.446 where: short stacking energy: -129.207 Base-Backbone interact. energy: 0.842 local terms energy: -116.779608 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -610.628380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.628380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.816899 (E_RNA) where: Base-Base interactions energy: -446.740 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.002 local terms energy: -164.074877 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -50.371 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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -602.922306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.513520 (E_RNA) where: Base-Base interactions energy: -433.828 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.002 local terms energy: -169.683879 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -594.437897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.437897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772409 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.001 local terms energy: -159.289177 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -591.216289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.216289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425200 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -164.870 Base-Backbone interact. energy: -0.528 local terms energy: -161.783317 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -578.361738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.361738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782584 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.240 local terms energy: -149.528895 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -567.495044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.495044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652591 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.007 local terms energy: -147.128778 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -48.596 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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -499.811314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.811314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.809893 (E_RNA) where: Base-Base interactions energy: -378.144 where: short stacking energy: -140.723 Base-Backbone interact. energy: 2.028 local terms energy: -124.693583 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -525.913334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.913334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.302886 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -142.236 Base-Backbone interact. energy: 0.530 local terms energy: -132.606225 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -507.667656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.667656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.431944 (E_RNA) where: Base-Base interactions energy: -386.320 where: short stacking energy: -141.626 Base-Backbone interact. energy: 2.654 local terms energy: -124.765897 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -34.156 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -450.658498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.658498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.641403 (E_RNA) where: Base-Base interactions energy: -348.723 where: short stacking energy: -125.634 Base-Backbone interact. energy: -1.170 local terms energy: -109.987697 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -608.616167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.616167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.799273 (E_RNA) where: Base-Base interactions energy: -441.505 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.290 local terms energy: -167.003618 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -47.330 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -600.774914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.774914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.018833 (E_RNA) where: Base-Base interactions energy: -440.242 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.002 local terms energy: -160.775484 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -599.811173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.811173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.124380 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -166.308 Base-Backbone interact. energy: -0.042 local terms energy: -163.397295 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.663 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -590.981457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.981457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146019 (E_RNA) where: Base-Base interactions energy: -437.168 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.575 local terms energy: -153.557363 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -574.345313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.694119 (E_RNA) where: Base-Base interactions energy: -430.395 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.003 local terms energy: -144.296163 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -573.208701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.208701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.556757 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.000 local terms energy: -159.535795 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -530.514033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.514033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.480815 (E_RNA) where: Base-Base interactions energy: -390.161 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.332 local terms energy: -141.987908 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -481.281995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.281995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.340498 (E_RNA) where: Base-Base interactions energy: -359.977 where: short stacking energy: -129.511 Base-Backbone interact. energy: -0.070 local terms energy: -123.293282 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -468.905988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.905988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.436164 (E_RNA) where: Base-Base interactions energy: -341.270 where: short stacking energy: -120.151 Base-Backbone interact. energy: 1.136 local terms energy: -132.902244 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -488.842390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.842390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.106986 (E_RNA) where: Base-Base interactions energy: -383.413 where: short stacking energy: -135.504 Base-Backbone interact. energy: 1.426 local terms energy: -108.119555 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -604.036079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.262109 (E_RNA) where: Base-Base interactions energy: -441.690 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.001 local terms energy: -162.571076 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -49.322 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: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -600.114918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.156129 (E_RNA) where: Base-Base interactions energy: -448.288 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.003 local terms energy: -151.864978 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -593.170466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.170466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.449013 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.002 local terms energy: -157.207944 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -583.957048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192288 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.002 local terms energy: -149.468797 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -578.022701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114457 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.004 local terms energy: -152.934219 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -542.165975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.165975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423156 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.130 local terms energy: -140.786268 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -566.189410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.189410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.499994 (E_RNA) where: Base-Base interactions energy: -413.620 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.002 local terms energy: -152.877775 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -49.828 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: 333 Temperature: 1.250000 Total energy: -497.807614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.807614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.447049 (E_RNA) where: Base-Base interactions energy: -363.145 where: short stacking energy: -129.899 Base-Backbone interact. energy: -0.296 local terms energy: -135.006565 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -482.578155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.578155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.460147 (E_RNA) where: Base-Base interactions energy: -357.647 where: short stacking energy: -129.418 Base-Backbone interact. energy: -0.839 local terms energy: -125.974088 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -484.668033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.668033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.695951 (E_RNA) where: Base-Base interactions energy: -372.002 where: short stacking energy: -135.146 Base-Backbone interact. energy: 9.457 local terms energy: -124.151212 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -610.932662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.932662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.500691 (E_RNA) where: Base-Base interactions energy: -449.111 where: short stacking energy: -172.937 Base-Backbone interact. energy: -0.004 local terms energy: -162.385075 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -600.465096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.465096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.555195 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.001 local terms energy: -162.416812 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -50.439 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -595.826144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238134 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.082 local terms energy: -155.483213 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -591.541174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.541174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.812844 (E_RNA) where: Base-Base interactions energy: -433.208 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.123 local terms energy: -158.481719 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.999 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: 334 Temperature: 1.100000 Total energy: -548.474492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.474492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.710019 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -149.427 Base-Backbone interact. energy: 2.916 local terms energy: -142.419141 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.236 (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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -585.192592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.192592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.419955 (E_RNA) where: Base-Base interactions energy: -426.678 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.000 local terms energy: -158.853453 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -565.925156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.925156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.055026 (E_RNA) where: Base-Base interactions energy: -427.304 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.001 local terms energy: -138.750806 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -49.630 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: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -495.906348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.906348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.613795 (E_RNA) where: Base-Base interactions energy: -366.819 where: short stacking energy: -127.143 Base-Backbone interact. energy: -0.157 local terms energy: -133.418631 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -517.571811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.571811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.851663 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -145.376 Base-Backbone interact. energy: 0.050 local terms energy: -127.752704 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -459.021197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.021197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.557208 (E_RNA) where: Base-Base interactions energy: -352.895 where: short stacking energy: -121.461 Base-Backbone interact. energy: 4.440 local terms energy: -117.102469 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -603.859200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.859200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.929477 (E_RNA) where: Base-Base interactions energy: -443.978 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.070 local terms energy: -159.881155 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -50.826 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -599.915995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.915995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.047859 (E_RNA) where: Base-Base interactions energy: -442.714 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.001 local terms energy: -157.332358 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -591.649871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.811118 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.001 local terms energy: -158.321786 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -566.752695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.752695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.331263 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.093 local terms energy: -146.222501 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -583.366744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.366744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.938652 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.002 local terms energy: -159.097638 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.113 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: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -578.435901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.435901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.665072 (E_RNA) where: Base-Base interactions energy: -431.513 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.001 local terms energy: -147.150547 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.058 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: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -571.037501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.037501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.914202 (E_RNA) where: Base-Base interactions energy: -417.686 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.100 local terms energy: -154.432888 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -506.361801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.361801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.884094 (E_RNA) where: Base-Base interactions energy: -387.113 where: short stacking energy: -143.674 Base-Backbone interact. energy: 4.651 local terms energy: -125.422119 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -37.351 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: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -489.305672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.305672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.368281 (E_RNA) where: Base-Base interactions energy: -367.140 where: short stacking energy: -133.025 Base-Backbone interact. energy: 0.792 local terms energy: -127.019925 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -471.818645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.818645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.340606 (E_RNA) where: Base-Base interactions energy: -355.622 where: short stacking energy: -120.380 Base-Backbone interact. energy: -0.351 local terms energy: -122.367380 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -609.444396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.444396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.761590 (E_RNA) where: Base-Base interactions energy: -445.052 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.001 local terms energy: -164.708624 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -593.711403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021833 (E_RNA) where: Base-Base interactions energy: -434.224 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.003 local terms energy: -159.794832 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -593.573092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.573092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.768813 (E_RNA) where: Base-Base interactions energy: -438.965 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.002 local terms energy: -155.431278 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -559.786376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.786376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.285126 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -155.992 Base-Backbone interact. energy: -0.007 local terms energy: -144.489560 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -581.186156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.186156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.423249 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.006 local terms energy: -153.982492 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -49.175 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: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -567.017125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889112 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.159 local terms energy: -147.160499 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -560.128256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.128256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.320055 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -155.516 Base-Backbone interact. energy: 1.687 local terms energy: -145.200636 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -503.672149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.672149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.361324 (E_RNA) where: Base-Base interactions energy: -378.213 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.494 local terms energy: -126.654190 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -483.934050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.934050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.880995 (E_RNA) where: Base-Base interactions energy: -366.196 where: short stacking energy: -136.717 Base-Backbone interact. energy: 0.145 local terms energy: -121.061440 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -492.932535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.932535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.494357 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -139.377 Base-Backbone interact. energy: 0.073 local terms energy: -118.066681 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -3.268 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -611.374699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.374699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.660503 (E_RNA) where: Base-Base interactions energy: -447.456 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.042 local terms energy: -164.162592 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -606.960395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.960395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.312885 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.003 local terms energy: -168.859721 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -52.327 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: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -594.384061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.848190 (E_RNA) where: Base-Base interactions energy: -434.153 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.001 local terms energy: -160.694425 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -592.364707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.364707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725319 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.009 local terms energy: -160.622009 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.361 (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: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -555.922688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.922688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.152740 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.008 local terms energy: -130.185116 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -564.581455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.581455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796819 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.026 local terms energy: -144.302123 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -569.903352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.169588 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.588 local terms energy: -151.342220 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -504.154012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.154012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.779106 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -140.041 Base-Backbone interact. energy: 1.149 local terms energy: -133.904645 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -479.003093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.003093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.959716 (E_RNA) where: Base-Base interactions energy: -361.178 where: short stacking energy: -132.052 Base-Backbone interact. energy: -0.965 local terms energy: -123.125206 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -503.388713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.388713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.547869 (E_RNA) where: Base-Base interactions energy: -374.489 where: short stacking energy: -140.378 Base-Backbone interact. energy: -1.616 local terms energy: -128.442875 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -611.295992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.295992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.438082 (E_RNA) where: Base-Base interactions energy: -447.317 where: short stacking energy: -171.858 Base-Backbone interact. energy: -0.160 local terms energy: -163.960625 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -608.121978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.121978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.359267 (E_RNA) where: Base-Base interactions energy: -444.823 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.000 local terms energy: -163.535601 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -604.537437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.537437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.664868 (E_RNA) where: Base-Base interactions energy: -446.270 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.000 local terms energy: -158.394290 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -594.091232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.091232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327584 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.002 local terms energy: -158.652855 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -50.767 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: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -564.708007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.708007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.512048 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.001 local terms energy: -147.205242 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -536.561114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.561114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.953539 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -149.326 Base-Backbone interact. energy: 0.186 local terms energy: -132.282704 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -517.370678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.370678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.834965 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -142.128 Base-Backbone interact. energy: 2.010 local terms energy: -144.983402 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -552.634153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.634153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.094690 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -156.677 Base-Backbone interact. energy: 1.082 local terms energy: -134.348715 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -505.425314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.425314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.349225 (E_RNA) where: Base-Base interactions energy: -381.327 where: short stacking energy: -134.566 Base-Backbone interact. energy: 1.180 local terms energy: -129.201901 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -452.729075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.729075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.197704 (E_RNA) where: Base-Base interactions energy: -334.835 where: short stacking energy: -115.757 Base-Backbone interact. energy: -0.903 local terms energy: -118.460162 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -613.872450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.872450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.049610 (E_RNA) where: Base-Base interactions energy: -447.186 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.043 local terms energy: -167.625983 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -605.284444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.284444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.633852 (E_RNA) where: Base-Base interactions energy: -440.235 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.001 local terms energy: -165.397888 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -48.408 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: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -599.262294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.262294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.492665 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.006 local terms energy: -161.098965 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.850 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: 339 Temperature: 1.050000 Total energy: -594.975141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.975141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477180 (E_RNA) where: Base-Base interactions energy: -423.228 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.125 local terms energy: -172.124409 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.367 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -559.458281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.458281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823668 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.005 local terms energy: -148.554608 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -46.181 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: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -519.829969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.829969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.598574 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -140.164 Base-Backbone interact. energy: -0.587 local terms energy: -146.317974 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -531.154413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.154413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.654329 (E_RNA) where: Base-Base interactions energy: -394.304 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.183 local terms energy: -138.748688 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -544.574780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.574780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.380876 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -150.157 Base-Backbone interact. energy: 0.172 local terms energy: -136.033487 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -490.998178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.998178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.715710 (E_RNA) where: Base-Base interactions energy: -381.186 where: short stacking energy: -135.831 Base-Backbone interact. energy: 0.518 local terms energy: -113.047853 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -482.834771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.834771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.933334 (E_RNA) where: Base-Base interactions energy: -356.506 where: short stacking energy: -128.724 Base-Backbone interact. energy: 2.247 local terms energy: -132.674021 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -608.642074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.642074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.058732 (E_RNA) where: Base-Base interactions energy: -439.126 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.238 local terms energy: -169.694485 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -48.752 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: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -595.364946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.801153 (E_RNA) where: Base-Base interactions energy: -434.346 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.003 local terms energy: -161.613380 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -593.703165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.703165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852356 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.000 local terms energy: -151.019899 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.618 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -587.838755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.838755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.917580 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.000 local terms energy: -153.918979 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -574.733659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.733659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.807397 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.003 local terms energy: -151.877069 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -540.042118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.042118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.926409 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -148.807 Base-Backbone interact. energy: -0.480 local terms energy: -147.409147 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -566.965403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.965403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355327 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -156.229 Base-Backbone interact. energy: -0.018 local terms energy: -145.779913 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -49.128 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -506.874139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.874139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.922790 (E_RNA) where: Base-Base interactions energy: -380.074 where: short stacking energy: -139.590 Base-Backbone interact. energy: 0.484 local terms energy: -129.333313 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -38.275 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -492.640341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.640341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.433414 (E_RNA) where: Base-Base interactions energy: -380.156 where: short stacking energy: -130.390 Base-Backbone interact. energy: -0.812 local terms energy: -112.465770 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -494.927769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.927769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.316416 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -136.415 Base-Backbone interact. energy: 2.103 local terms energy: -123.898160 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -611.509266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.509266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.886019 (E_RNA) where: Base-Base interactions energy: -445.691 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.001 local terms energy: -166.194383 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -48.659 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: 341 Temperature: 0.950000 Total energy: -605.571274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.571274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732315 (E_RNA) where: Base-Base interactions energy: -443.857 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.001 local terms energy: -161.874328 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.141 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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -602.108514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.108514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.603587 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.042 local terms energy: -162.131684 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -582.425791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.613354 (E_RNA) where: Base-Base interactions energy: -430.727 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.010 local terms energy: -151.876383 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -580.311438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.311438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.129220 (E_RNA) where: Base-Base interactions energy: -437.111 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.002 local terms energy: -144.016920 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -579.739845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.739845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226131 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.002 local terms energy: -150.027700 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -514.903964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.903964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.496168 (E_RNA) where: Base-Base interactions energy: -387.945 where: short stacking energy: -143.467 Base-Backbone interact. energy: -0.101 local terms energy: -127.449698 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -35.127 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -505.985982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.985982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.028701 (E_RNA) where: Base-Base interactions energy: -372.775 where: short stacking energy: -132.112 Base-Backbone interact. energy: -0.204 local terms energy: -137.049625 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -502.789922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.789922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.979567 (E_RNA) where: Base-Base interactions energy: -373.498 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.065 local terms energy: -130.417058 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -503.947847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.947847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.220307 (E_RNA) where: Base-Base interactions energy: -381.769 where: short stacking energy: -136.271 Base-Backbone interact. energy: 3.153 local terms energy: -126.604759 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -611.223718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.223718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.326977 (E_RNA) where: Base-Base interactions energy: -447.320 where: short stacking energy: -171.212 Base-Backbone interact. energy: 0.220 local terms energy: -164.227359 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.086 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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -602.551214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.551214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.133357 (E_RNA) where: Base-Base interactions energy: -446.475 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.007 local terms energy: -156.651391 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -585.367336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.367336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.504575 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.157 local terms energy: -154.247933 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -47.560 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -589.357709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.917745 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -161.282 Base-Backbone interact. energy: 0.229 local terms energy: -162.971029 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -575.034534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975868 (E_RNA) where: Base-Base interactions energy: -415.946 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.002 local terms energy: -160.698472 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -584.749101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.749101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.030843 (E_RNA) where: Base-Base interactions energy: -423.340 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.280 local terms energy: -161.410505 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -48.826 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: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -519.309793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.309793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.840822 (E_RNA) where: Base-Base interactions energy: -394.783 where: short stacking energy: -141.772 Base-Backbone interact. energy: 0.281 local terms energy: -130.401098 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -485.816758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.816758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.578826 (E_RNA) where: Base-Base interactions energy: -356.525 where: short stacking energy: -130.232 Base-Backbone interact. energy: 0.242 local terms energy: -132.295584 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -486.147140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.147140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.318947 (E_RNA) where: Base-Base interactions energy: -359.527 where: short stacking energy: -130.887 Base-Backbone interact. energy: -0.062 local terms energy: -129.729695 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -487.948998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.948998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.225178 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.410 local terms energy: -118.564660 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -610.016526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.016526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.038140 (E_RNA) where: Base-Base interactions energy: -446.724 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.000 local terms energy: -163.314157 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.902 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: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -606.922614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.922614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.075561 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.000 local terms energy: -166.667619 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -577.541813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.541813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881147 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.005 local terms energy: -156.214793 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -47.973 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: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -586.097929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.097929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.538391 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.125 local terms energy: -150.662063 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -50.433 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -577.505017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814641 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.172 local terms energy: -153.412361 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -531.624779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.624779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.680469 (E_RNA) where: Base-Base interactions energy: -383.822 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.714 local terms energy: -148.177537 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -584.193937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.193937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.944357 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.588 local terms energy: -159.866924 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -495.403800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.403800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.845664 (E_RNA) where: Base-Base interactions energy: -390.227 where: short stacking energy: -148.628 Base-Backbone interact. energy: 4.122 local terms energy: -118.740133 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 9.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -488.584348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.584348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.189621 (E_RNA) where: Base-Base interactions energy: -363.768 where: short stacking energy: -130.458 Base-Backbone interact. energy: 0.378 local terms energy: -129.799657 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -521.810817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.810817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693357 (E_RNA) where: Base-Base interactions energy: -391.400 where: short stacking energy: -145.855 Base-Backbone interact. energy: 0.363 local terms energy: -131.656132 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -44.777 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: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -611.689669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.689669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.936781 (E_RNA) where: Base-Base interactions energy: -446.959 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.000 local terms energy: -164.977473 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -48.669 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: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -602.650883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.726353 (E_RNA) where: Base-Base interactions energy: -442.851 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.459 local terms energy: -159.417071 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -593.775610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.775610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.091641 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.002 local terms energy: -159.754406 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -581.584347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.584347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763904 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.429 local terms energy: -152.127953 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -576.857115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117217 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.002 local terms energy: -145.165225 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -520.057319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.057319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.732809 (E_RNA) where: Base-Base interactions energy: -393.062 where: short stacking energy: -140.665 Base-Backbone interact. energy: -0.875 local terms energy: -127.796282 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -566.122922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.122922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.809078 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.807 local terms energy: -155.443097 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -48.269 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: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -509.705331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.705331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.334267 (E_RNA) where: Base-Base interactions energy: -375.157 where: short stacking energy: -137.866 Base-Backbone interact. energy: 0.067 local terms energy: -135.244052 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -520.665246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.665246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.084126 (E_RNA) where: Base-Base interactions energy: -400.780 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.230 local terms energy: -121.020532 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -481.955492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.955492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.907867 (E_RNA) where: Base-Base interactions energy: -355.989 where: short stacking energy: -134.623 Base-Backbone interact. energy: 1.051 local terms energy: -129.970280 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -613.418185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.418185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.538237 (E_RNA) where: Base-Base interactions energy: -447.142 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.083 local terms energy: -166.313066 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -592.189402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.189402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.536070 (E_RNA) where: Base-Base interactions energy: -434.050 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.575 local terms energy: -158.292247 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -604.391796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.391796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.616991 (E_RNA) where: Base-Base interactions energy: -441.593 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.000 local terms energy: -163.023459 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -584.039396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.039396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.385799 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.001 local terms energy: -155.607658 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -574.501839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.501839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.945129 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.214 local terms energy: -146.303247 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -581.608702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.961838 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.002 local terms energy: -154.916773 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -511.027646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.027646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.282377 (E_RNA) where: Base-Base interactions energy: -367.373 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.142 local terms energy: -144.824744 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -512.034072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.034072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.161442 (E_RNA) where: Base-Base interactions energy: -372.647 where: short stacking energy: -135.082 Base-Backbone interact. energy: 1.405 local terms energy: -143.919527 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -501.983019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.983019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.914664 (E_RNA) where: Base-Base interactions energy: -369.505 where: short stacking energy: -134.123 Base-Backbone interact. energy: -0.132 local terms energy: -133.630518 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -477.370944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.370944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.340583 (E_RNA) where: Base-Base interactions energy: -363.253 where: short stacking energy: -128.389 Base-Backbone interact. energy: -0.436 local terms energy: -120.651997 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -615.040917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.040917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.108017 (E_RNA) where: Base-Base interactions energy: -450.867 where: short stacking energy: -176.262 Base-Backbone interact. energy: -0.001 local terms energy: -164.240291 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -52.244 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -591.932542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.932542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.265226 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.710 local terms energy: -152.554263 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -601.727406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.727406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.204958 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.000 local terms energy: -170.696917 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -594.910976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.910976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.323014 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -165.610 Base-Backbone interact. energy: -0.002 local terms energy: -158.107602 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -579.671394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.671394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743497 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.007 local terms energy: -146.818224 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -567.393598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.393598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479447 (E_RNA) where: Base-Base interactions energy: -421.494 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.004 local terms energy: -145.981578 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -50.053 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: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -521.658827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.658827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.016830 (E_RNA) where: Base-Base interactions energy: -389.542 where: short stacking energy: -141.903 Base-Backbone interact. energy: -0.759 local terms energy: -136.850274 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -497.028184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.028184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.736523 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -139.615 Base-Backbone interact. energy: -0.076 local terms energy: -129.771261 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -500.663423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.663423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.988727 (E_RNA) where: Base-Base interactions energy: -378.687 where: short stacking energy: -137.628 Base-Backbone interact. energy: 4.744 local terms energy: -128.045822 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -500.727696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.727696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.228684 (E_RNA) where: Base-Base interactions energy: -360.836 where: short stacking energy: -130.860 Base-Backbone interact. energy: -0.067 local terms energy: -140.325800 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -607.045613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.045613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.185749 (E_RNA) where: Base-Base interactions energy: -441.789 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.041 local terms energy: -165.355427 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -51.783 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: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -591.752677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.752677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.191170 (E_RNA) where: Base-Base interactions energy: -431.291 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.076 local terms energy: -162.051817 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -603.115926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.115926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.423883 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -171.479 Base-Backbone interact. energy: -0.000 local terms energy: -163.619251 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -591.803970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.454550 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.158 local terms energy: -157.827579 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -48.543 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: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -572.689019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.915045 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.003 local terms energy: -141.377031 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -569.417311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.417311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967117 (E_RNA) where: Base-Base interactions energy: -418.667 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.295 local terms energy: -151.004640 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -533.032547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.032547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.207693 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -149.171 Base-Backbone interact. energy: 2.794 local terms energy: -134.589263 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -513.427796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.427796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.849415 (E_RNA) where: Base-Base interactions energy: -383.710 where: short stacking energy: -142.597 Base-Backbone interact. energy: 0.387 local terms energy: -130.526634 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -38.612 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: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -483.413837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.413837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.846888 (E_RNA) where: Base-Base interactions energy: -362.099 where: short stacking energy: -133.009 Base-Backbone interact. energy: -0.605 local terms energy: -124.143079 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -504.268453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.268453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.880981 (E_RNA) where: Base-Base interactions energy: -378.056 where: short stacking energy: -133.952 Base-Backbone interact. energy: 0.657 local terms energy: -129.569486 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -594.707000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.707000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.815607 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.004 local terms energy: -151.269709 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -604.957827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.957827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.016816 (E_RNA) where: Base-Base interactions energy: -447.448 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.253 local terms energy: -157.315544 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -48.389 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: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -593.637673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.637673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.868083 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.004 local terms energy: -160.280433 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.218 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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -590.554454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.554454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832777 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.002 local terms energy: -154.654742 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -47.456 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: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -585.451760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.451760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612169 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.001 local terms energy: -153.376725 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -573.577792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958971 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.001 local terms energy: -150.597067 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.645 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: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -507.098477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.098477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.101900 (E_RNA) where: Base-Base interactions energy: -378.389 where: short stacking energy: -132.282 Base-Backbone interact. energy: 1.172 local terms energy: -133.885360 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -522.642244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.642244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.296458 (E_RNA) where: Base-Base interactions energy: -389.757 where: short stacking energy: -145.405 Base-Backbone interact. energy: 1.345 local terms energy: -135.885071 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -506.846963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.846963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.426622 (E_RNA) where: Base-Base interactions energy: -380.404 where: short stacking energy: -138.561 Base-Backbone interact. energy: 1.465 local terms energy: -130.008466 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -473.399277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.399277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.273410 (E_RNA) where: Base-Base interactions energy: -353.790 where: short stacking energy: -130.843 Base-Backbone interact. energy: -0.175 local terms energy: -123.769076 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -603.673864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.673864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.769089 (E_RNA) where: Base-Base interactions energy: -447.198 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.005 local terms energy: -156.565187 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -616.800135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.800135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.996635 (E_RNA) where: Base-Base interactions energy: -441.278 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.001 local terms energy: -175.718187 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -36.421 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -591.328600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.328600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.529472 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.008 local terms energy: -153.923645 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -48.391 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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -579.260716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.260716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824324 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.002 local terms energy: -159.416777 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -580.830594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.830594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.563198 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.239 local terms energy: -152.179742 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -566.637417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.637417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.881184 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.297 local terms energy: -147.737723 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -516.563523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.563523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.527393 (E_RNA) where: Base-Base interactions energy: -388.997 where: short stacking energy: -146.080 Base-Backbone interact. energy: 1.504 local terms energy: -131.864394 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -519.606283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.606283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.220083 (E_RNA) where: Base-Base interactions energy: -393.035 where: short stacking energy: -146.005 Base-Backbone interact. energy: 2.464 local terms energy: -129.648446 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -508.357235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.357235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.123760 (E_RNA) where: Base-Base interactions energy: -384.841 where: short stacking energy: -145.273 Base-Backbone interact. energy: 3.031 local terms energy: -129.516664 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -481.561168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.561168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.145480 (E_RNA) where: Base-Base interactions energy: -364.518 where: short stacking energy: -130.282 Base-Backbone interact. energy: 0.285 local terms energy: -120.912098 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -608.766007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.766007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.294024 (E_RNA) where: Base-Base interactions energy: -439.922 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -169.370669 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.744 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: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -598.235638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.235638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.464638 (E_RNA) where: Base-Base interactions energy: -431.214 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.001 local terms energy: -167.370941 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -593.387234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920735 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.083 local terms energy: -158.509576 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -50.215 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: 350 Temperature: 1.050000 Total energy: -600.756147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.756147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.080818 (E_RNA) where: Base-Base interactions energy: -426.803 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.003 local terms energy: -174.274975 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -573.167313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.167313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.638361 (E_RNA) where: Base-Base interactions energy: -425.732 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.014 local terms energy: -147.892455 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -47.053 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: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -580.601137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.601137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.850965 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.001 local terms energy: -149.844775 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -523.208138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.208138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.005252 (E_RNA) where: Base-Base interactions energy: -391.382 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.890 local terms energy: -131.733244 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -514.729453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.729453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.498107 (E_RNA) where: Base-Base interactions energy: -380.953 where: short stacking energy: -144.379 Base-Backbone interact. energy: -0.328 local terms energy: -137.217855 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -491.171711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.171711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.310629 (E_RNA) where: Base-Base interactions energy: -369.299 where: short stacking energy: -133.715 Base-Backbone interact. energy: 0.371 local terms energy: -126.382583 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 4.139 (S_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: 350 Temperature: 1.350000 Total energy: -493.065741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.065741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.345739 (E_RNA) where: Base-Base interactions energy: -369.314 where: short stacking energy: -135.363 Base-Backbone interact. energy: 2.308 local terms energy: -128.157945 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -609.599895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.599895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.718039 (E_RNA) where: Base-Base interactions energy: -452.375 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.000 local terms energy: -157.342422 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -48.708 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: 351 Temperature: 0.950000 Total energy: -598.160998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.160998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.279762 (E_RNA) where: Base-Base interactions energy: -437.889 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.001 local terms energy: -160.390164 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -593.752438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.752438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.876087 (E_RNA) where: Base-Base interactions energy: -433.322 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.001 local terms energy: -160.552941 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -585.046842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.046842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540966 (E_RNA) where: Base-Base interactions energy: -436.175 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.244 local terms energy: -149.122193 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -578.004228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.004228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516699 (E_RNA) where: Base-Base interactions energy: -419.782 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.282 local terms energy: -158.453206 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -574.439207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.439207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.779413 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.770 local terms energy: -155.254758 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -49.020 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: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -517.682907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.682907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.244540 (E_RNA) where: Base-Base interactions energy: -380.890 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.710 local terms energy: -137.644571 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -505.940400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.940400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.855994 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -130.850 Base-Backbone interact. energy: 1.378 local terms energy: -134.798500 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 0.916 (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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -493.442727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.442727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.906506 (E_RNA) where: Base-Base interactions energy: -377.335 where: short stacking energy: -134.791 Base-Backbone interact. energy: 2.433 local terms energy: -120.004216 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -507.464456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.464456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.396135 (E_RNA) where: Base-Base interactions energy: -374.436 where: short stacking energy: -132.859 Base-Backbone interact. energy: -0.185 local terms energy: -133.954693 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -603.591130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.591130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.688711 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.165 local terms energy: -162.335222 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -606.471898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.471898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.600744 (E_RNA) where: Base-Base interactions energy: -446.482 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.000 local terms energy: -160.118459 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -50.230 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -598.033022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.033022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.425899 (E_RNA) where: Base-Base interactions energy: -435.884 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.001 local terms energy: -163.082983 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -584.418392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.418392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471029 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.122 local terms energy: -146.113204 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.518 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: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -578.680526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.680526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.834807 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -157.757 Base-Backbone interact. energy: 0.648 local terms energy: -152.756980 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -574.949858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.949858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.633938 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -161.700 Base-Backbone interact. energy: 0.244 local terms energy: -148.746673 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.866 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: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -518.760925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.760925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.880996 (E_RNA) where: Base-Base interactions energy: -385.441 where: short stacking energy: -137.313 Base-Backbone interact. energy: -0.198 local terms energy: -135.242009 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -497.375808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.375808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.212236 (E_RNA) where: Base-Base interactions energy: -374.565 where: short stacking energy: -131.573 Base-Backbone interact. energy: 2.007 local terms energy: -125.654656 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -517.750657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.750657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.355226 (E_RNA) where: Base-Base interactions energy: -391.109 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.135 local terms energy: -128.111295 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -462.725488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.725488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.503510 (E_RNA) where: Base-Base interactions energy: -351.091 where: short stacking energy: -121.047 Base-Backbone interact. energy: -0.402 local terms energy: -115.011022 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -604.982262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.982262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.072825 (E_RNA) where: Base-Base interactions energy: -444.335 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.003 local terms energy: -160.734728 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.058 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: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -592.927754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.927754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.210485 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.011 local terms energy: -159.781332 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.876 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: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -600.057158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.057158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.183738 (E_RNA) where: Base-Base interactions energy: -436.677 where: short stacking energy: -162.339 Base-Backbone interact. energy: -0.160 local terms energy: -163.347443 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -584.200778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.200778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.416893 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.019 local terms energy: -149.505967 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -583.606624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.606624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660881 (E_RNA) where: Base-Base interactions energy: -423.111 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.001 local terms energy: -160.548643 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -562.451883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.451883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.684210 (E_RNA) where: Base-Base interactions energy: -424.343 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.003 local terms energy: -138.337429 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -10.393 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.297 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -523.287770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.287770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.242578 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -137.871 Base-Backbone interact. energy: 1.035 local terms energy: -131.028001 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.955 (S_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: 353 Temperature: 1.250000 Total energy: -501.419974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.419974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.488028 (E_RNA) where: Base-Base interactions energy: -363.108 where: short stacking energy: -132.117 Base-Backbone interact. energy: -0.406 local terms energy: -138.973084 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -516.355451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.355451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.053559 (E_RNA) where: Base-Base interactions energy: -390.107 where: short stacking energy: -143.211 Base-Backbone interact. energy: 1.890 local terms energy: -128.836474 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -493.734530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.734530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.076591 (E_RNA) where: Base-Base interactions energy: -368.982 where: short stacking energy: -132.230 Base-Backbone interact. energy: -1.484 local terms energy: -124.611001 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -602.251845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.394260 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.062 local terms energy: -162.694799 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -593.049892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.049892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.384690 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.247 local terms energy: -159.752220 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -51.096 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: 354 Temperature: 1.000000 Total energy: -603.424171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.424171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794294 (E_RNA) where: Base-Base interactions energy: -442.286 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.001 local terms energy: -161.506968 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -588.445827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.445827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.669913 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.579 local terms energy: -152.289120 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.589 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: 354 Temperature: 1.100000 Total energy: -586.933104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.243970 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.122 local terms energy: -155.098797 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -48.829 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: 354 Temperature: 1.150000 Total energy: -572.392855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.148871 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.003 local terms energy: -146.404502 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -48.812 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: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -518.041973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.041973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069572 (E_RNA) where: Base-Base interactions energy: -380.550 where: short stacking energy: -136.478 Base-Backbone interact. energy: -1.703 local terms energy: -137.816939 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -509.017227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.017227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.135391 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -133.853 Base-Backbone interact. energy: 0.632 local terms energy: -131.454936 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -497.008353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.008353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.577481 (E_RNA) where: Base-Base interactions energy: -370.301 where: short stacking energy: -130.989 Base-Backbone interact. energy: -0.035 local terms energy: -129.241365 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -490.680387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.680387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.508249 (E_RNA) where: Base-Base interactions energy: -362.685 where: short stacking energy: -136.845 Base-Backbone interact. energy: 0.008 local terms energy: -129.831326 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.756272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.756272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.829267 (E_RNA) where: Base-Base interactions energy: -444.388 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.007 local terms energy: -163.547790 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -600.611553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.611553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.766665 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.001 local terms energy: -164.957669 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -593.106523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.106523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.579692 (E_RNA) where: Base-Base interactions energy: -435.383 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.000 local terms energy: -158.196505 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -588.235517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.235517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698135 (E_RNA) where: Base-Base interactions energy: -443.894 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.125 local terms energy: -144.679817 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -589.085228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.085228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.892153 (E_RNA) where: Base-Base interactions energy: -434.282 where: short stacking energy: -169.756 Base-Backbone interact. energy: 1.643 local terms energy: -157.253434 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -576.030128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.030128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.578325 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.000 local terms energy: -148.892865 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -517.555706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.555706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.537804 (E_RNA) where: Base-Base interactions energy: -377.954 where: short stacking energy: -135.821 Base-Backbone interact. energy: -1.076 local terms energy: -139.507741 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -516.751190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.751190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.554150 (E_RNA) where: Base-Base interactions energy: -389.323 where: short stacking energy: -140.755 Base-Backbone interact. energy: -0.460 local terms energy: -128.029484 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -494.928413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.928413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.192989 (E_RNA) where: Base-Base interactions energy: -370.112 where: short stacking energy: -127.571 Base-Backbone interact. energy: -1.207 local terms energy: -123.874014 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -38.884 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -501.153249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.153249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.171885 (E_RNA) where: Base-Base interactions energy: -368.876 where: short stacking energy: -131.168 Base-Backbone interact. energy: 1.693 local terms energy: -134.988706 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -607.879870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.879870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.099750 (E_RNA) where: Base-Base interactions energy: -448.578 where: short stacking energy: -176.085 Base-Backbone interact. energy: -0.001 local terms energy: -159.520621 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -48.494 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: 356 Temperature: 0.950000 Total energy: -598.972763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.645380 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.042 local terms energy: -163.687811 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.364 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: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -603.544017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.544017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.795771 (E_RNA) where: Base-Base interactions energy: -438.692 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.042 local terms energy: -165.253844 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -591.523860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.523860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851015 (E_RNA) where: Base-Base interactions energy: -430.264 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.000 local terms energy: -162.125143 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -582.171769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.171769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.478058 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.014 local terms energy: -151.040434 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -51.706 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: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -570.220697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.220697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520622 (E_RNA) where: Base-Base interactions energy: -420.523 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.000 local terms energy: -149.996988 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -519.336967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.336967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079719 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -140.264 Base-Backbone interact. energy: -0.200 local terms energy: -135.355201 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -500.621091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.621091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.418712 (E_RNA) where: Base-Base interactions energy: -379.976 where: short stacking energy: -140.545 Base-Backbone interact. energy: 0.213 local terms energy: -123.655520 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -507.160965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.160965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.027687 (E_RNA) where: Base-Base interactions energy: -386.943 where: short stacking energy: -137.529 Base-Backbone interact. energy: -0.235 local terms energy: -121.849854 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -490.683128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.683128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.143419 (E_RNA) where: Base-Base interactions energy: -374.748 where: short stacking energy: -134.432 Base-Backbone interact. energy: 0.504 local terms energy: -117.899182 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -609.034358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.034358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.161870 (E_RNA) where: Base-Base interactions energy: -444.081 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.000 local terms energy: -165.081056 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -52.028 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: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -606.347478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.347478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.398471 (E_RNA) where: Base-Base interactions energy: -448.134 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.000 local terms energy: -158.264103 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.433 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: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -594.575922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.575922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.728880 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.001 local terms energy: -159.357182 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -51.484 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: 357 Temperature: 1.050000 Total energy: -592.627777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.627777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458179 (E_RNA) where: Base-Base interactions energy: -431.967 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.004 local terms energy: -161.487675 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.272 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: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -578.040711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450220 (E_RNA) where: Base-Base interactions energy: -426.406 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.001 local terms energy: -152.440525 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -576.346655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.346655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.557185 (E_RNA) where: Base-Base interactions energy: -424.399 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.243 local terms energy: -151.914617 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -526.024646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.024646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.468516 (E_RNA) where: Base-Base interactions energy: -399.532 where: short stacking energy: -146.601 Base-Backbone interact. energy: 1.636 local terms energy: -128.572518 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -40.616 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: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -507.552890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.552890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.884314 (E_RNA) where: Base-Base interactions energy: -378.258 where: short stacking energy: -141.554 Base-Backbone interact. energy: 0.094 local terms energy: -131.094101 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -487.639017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.639017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.401850 (E_RNA) where: Base-Base interactions energy: -366.813 where: short stacking energy: -134.011 Base-Backbone interact. energy: 1.387 local terms energy: -125.975022 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -486.088679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.088679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.053910 (E_RNA) where: Base-Base interactions energy: -363.983 where: short stacking energy: -131.210 Base-Backbone interact. energy: 0.799 local terms energy: -125.870659 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -605.684723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.932640 (E_RNA) where: Base-Base interactions energy: -452.279 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.004 local terms energy: -153.649450 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -605.195511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.195511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732995 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -171.493 Base-Backbone interact. energy: -0.001 local terms energy: -166.141540 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -594.095120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.095120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.302565 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.001 local terms energy: -160.842369 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -586.350055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.350055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.554821 (E_RNA) where: Base-Base interactions energy: -429.030 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.042 local terms energy: -157.482595 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.830 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -580.576399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.068892 (E_RNA) where: Base-Base interactions energy: -427.118 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.002 local terms energy: -153.949256 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -574.862442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.862442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.114829 (E_RNA) where: Base-Base interactions energy: -431.393 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.003 local terms energy: -143.718722 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -512.589515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.589515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.003161 (E_RNA) where: Base-Base interactions energy: -390.251 where: short stacking energy: -143.166 Base-Backbone interact. energy: 0.251 local terms energy: -124.003564 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 1.414 (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: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -489.250597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.250597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.353994 (E_RNA) where: Base-Base interactions energy: -380.480 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.370 local terms energy: -110.504250 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -7.489 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -491.545395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.545395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.084177 (E_RNA) where: Base-Base interactions energy: -363.541 where: short stacking energy: -127.299 Base-Backbone interact. energy: -0.206 local terms energy: -129.337102 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -488.422339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.422339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.960259 (E_RNA) where: Base-Base interactions energy: -359.364 where: short stacking energy: -128.911 Base-Backbone interact. energy: 2.123 local terms energy: -133.719503 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -37.389 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: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -613.338052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.338052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.477276 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.239 local terms energy: -174.717784 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -51.327 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: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -602.103769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.103769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274342 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.010 local terms energy: -166.026415 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -47.487 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -600.041783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.041783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.111842 (E_RNA) where: Base-Base interactions energy: -442.049 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.000 local terms energy: -158.062183 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -50.027 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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -591.989988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.989988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997008 (E_RNA) where: Base-Base interactions energy: -432.016 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.157 local terms energy: -159.824102 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.007 (S_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: 359 Temperature: 1.100000 Total energy: -584.812279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.353994 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.240 local terms energy: -160.336398 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.950 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: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -571.791328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.791328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243461 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.002 local terms energy: -155.010716 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -510.873403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.873403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.344108 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -138.965 Base-Backbone interact. energy: -0.186 local terms energy: -130.205172 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -493.480227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.480227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.064269 (E_RNA) where: Base-Base interactions energy: -375.105 where: short stacking energy: -134.651 Base-Backbone interact. energy: 1.309 local terms energy: -120.268658 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -30.511 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: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -496.176459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.176459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.943954 (E_RNA) where: Base-Base interactions energy: -368.707 where: short stacking energy: -127.871 Base-Backbone interact. energy: -0.883 local terms energy: -127.353079 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -492.825553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.825553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.630224 (E_RNA) where: Base-Base interactions energy: -370.220 where: short stacking energy: -138.257 Base-Backbone interact. energy: -0.533 local terms energy: -122.877246 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -37.595 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: 360 Temperature: 0.900000 Total energy: -604.897667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.897667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.223314 (E_RNA) where: Base-Base interactions energy: -443.661 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.001 local terms energy: -161.561222 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -601.439627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.439627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482975 (E_RNA) where: Base-Base interactions energy: -442.572 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.001 local terms energy: -159.495831 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -600.189579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.189579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.502890 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.001 local terms energy: -157.133135 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -50.657 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: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -585.011318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.199532 (E_RNA) where: Base-Base interactions energy: -420.069 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.001 local terms energy: -165.129084 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -585.925852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.925852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.140485 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.005 local terms energy: -159.597228 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -580.467027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.467027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885986 (E_RNA) where: Base-Base interactions energy: -419.277 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.240 local terms energy: -161.369188 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -50.429 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -536.649270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.649270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.651342 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.082 local terms energy: -135.454273 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -506.089586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.089586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.654944 (E_RNA) where: Base-Base interactions energy: -385.315 where: short stacking energy: -136.834 Base-Backbone interact. energy: -0.891 local terms energy: -120.449035 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -495.310839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.310839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.219661 (E_RNA) where: Base-Base interactions energy: -367.545 where: short stacking energy: -132.611 Base-Backbone interact. energy: 0.410 local terms energy: -134.084404 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -466.250457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.250457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.091083 (E_RNA) where: Base-Base interactions energy: -348.069 where: short stacking energy: -129.102 Base-Backbone interact. energy: 0.413 local terms energy: -121.435585 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -606.012160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.012160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.776109 (E_RNA) where: Base-Base interactions energy: -437.258 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.589 local terms energy: -168.928874 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -49.547 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: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.771142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.771142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.885303 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.412 local terms energy: -162.083622 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -51.007 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -592.487263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.487263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821760 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.123 local terms energy: -161.435757 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -588.655307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.655307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.812683 (E_RNA) where: Base-Base interactions energy: -438.972 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.002 local terms energy: -149.838585 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.906 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: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -574.566174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.566174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.143125 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -156.499 Base-Backbone interact. energy: 1.004 local terms energy: -152.625072 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -573.137368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.137368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.898438 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -157.746 Base-Backbone interact. energy: -0.173 local terms energy: -148.178057 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -509.483004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.483004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.136806 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -137.320 Base-Backbone interact. energy: -0.146 local terms energy: -124.819403 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -495.096685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.096685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.924349 (E_RNA) where: Base-Base interactions energy: -357.128 where: short stacking energy: -125.801 Base-Backbone interact. energy: -2.005 local terms energy: -141.791383 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -512.536702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.536702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.211402 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.643 local terms energy: -132.716898 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -492.127541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.127541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.469732 (E_RNA) where: Base-Base interactions energy: -361.115 where: short stacking energy: -133.823 Base-Backbone interact. energy: -1.263 local terms energy: -132.091850 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -609.494100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.494100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.573846 (E_RNA) where: Base-Base interactions energy: -441.148 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.575 local terms energy: -167.851572 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -598.416212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.416212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942390 (E_RNA) where: Base-Base interactions energy: -435.705 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.043 local terms energy: -163.353563 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -594.781420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.781420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604291 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.007 local terms energy: -164.245451 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -606.177087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.497198 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.165 local terms energy: -164.911210 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -579.167096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.326231 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.001 local terms energy: -148.036311 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -579.382091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.591449 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.013 local terms energy: -150.424406 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -495.005602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.005602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.965451 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -135.893 Base-Backbone interact. energy: -0.104 local terms energy: -113.649032 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -486.593056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.593056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.250279 (E_RNA) where: Base-Base interactions energy: -352.205 where: short stacking energy: -114.419 Base-Backbone interact. energy: 0.110 local terms energy: -136.155581 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -478.403971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.403971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.922824 (E_RNA) where: Base-Base interactions energy: -360.294 where: short stacking energy: -125.864 Base-Backbone interact. energy: -1.028 local terms energy: -118.600778 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -468.811170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.811170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.933373 (E_RNA) where: Base-Base interactions energy: -351.361 where: short stacking energy: -131.027 Base-Backbone interact. energy: 2.127 local terms energy: -122.699294 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -607.117118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.117118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.300759 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.001 local terms energy: -170.048769 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -597.897343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.897343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.978951 (E_RNA) where: Base-Base interactions energy: -432.971 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.010 local terms energy: -164.997984 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -586.518675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.518675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.760636 (E_RNA) where: Base-Base interactions energy: -431.619 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.006 local terms energy: -155.135660 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -583.000358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.000358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.312936 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.001 local terms energy: -151.476108 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -589.311121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.311121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.649184 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.122 local terms energy: -159.294176 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -572.098679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.098679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.458591 (E_RNA) where: Base-Base interactions energy: -427.756 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.002 local terms energy: -145.793111 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -509.250921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.250921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.655983 (E_RNA) where: Base-Base interactions energy: -384.435 where: short stacking energy: -144.412 Base-Backbone interact. energy: 0.169 local terms energy: -127.522002 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -479.550069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.550069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.387669 (E_RNA) where: Base-Base interactions energy: -349.640 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.810 local terms energy: -130.937259 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 1.838 (S_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: 363 Temperature: 1.300000 Total energy: -488.716848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.716848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.693687 (E_RNA) where: Base-Base interactions energy: -374.851 where: short stacking energy: -135.522 Base-Backbone interact. energy: 0.200 local terms energy: -117.042758 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -490.844283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.710459 (E_RNA) where: Base-Base interactions energy: -366.754 where: short stacking energy: -135.112 Base-Backbone interact. energy: 0.618 local terms energy: -127.574099 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.918158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.029527 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.006 local terms energy: -170.608721 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -600.715579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.784053 (E_RNA) where: Base-Base interactions energy: -438.579 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.001 local terms energy: -162.466976 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -591.790691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.790691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.864233 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.001 local terms energy: -159.081962 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -585.074301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.074301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.384402 (E_RNA) where: Base-Base interactions energy: -435.570 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.002 local terms energy: -149.811817 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.332 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: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -569.973478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.973478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323012 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.218 local terms energy: -145.930719 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -570.689765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.164702 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.001 local terms energy: -157.053695 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -495.536577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.536577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.194631 (E_RNA) where: Base-Base interactions energy: -387.273 where: short stacking energy: -139.015 Base-Backbone interact. energy: 0.543 local terms energy: -111.460241 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -496.578261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.578261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.293932 (E_RNA) where: Base-Base interactions energy: -385.168 where: short stacking energy: -135.068 Base-Backbone interact. energy: -0.379 local terms energy: -115.630166 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.883 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -531.556837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.556837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.801666 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -146.673 Base-Backbone interact. energy: 2.101 local terms energy: -137.971608 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -463.340210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.340210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.693304 (E_RNA) where: Base-Base interactions energy: -337.948 where: short stacking energy: -120.069 Base-Backbone interact. energy: 0.106 local terms energy: -126.851136 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -607.336864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.336864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.731396 (E_RNA) where: Base-Base interactions energy: -442.216 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.244 local terms energy: -165.270768 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -45.615 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: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -599.718704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.718704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.818562 (E_RNA) where: Base-Base interactions energy: -436.918 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.004 local terms energy: -162.896245 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -47.481 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -596.947713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.947713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.018519 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.002 local terms energy: -163.621378 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -593.591421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.606777 (E_RNA) where: Base-Base interactions energy: -436.920 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.000 local terms energy: -156.686704 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -582.709507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.709507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973648 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.168 local terms energy: -159.266684 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -571.277239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.277239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.845321 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.168 local terms energy: -147.407530 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -500.269377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.269377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.603104 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -133.701 Base-Backbone interact. energy: 1.140 local terms energy: -128.421705 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -515.198970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.198970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.016265 (E_RNA) where: Base-Base interactions energy: -379.056 where: short stacking energy: -130.186 Base-Backbone interact. energy: -0.138 local terms energy: -138.096977 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -505.014750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.014750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.346511 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -134.846 Base-Backbone interact. energy: -0.632 local terms energy: -131.172175 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -492.894596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.894596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.673101 (E_RNA) where: Base-Base interactions energy: -381.435 where: short stacking energy: -140.916 Base-Backbone interact. energy: 1.035 local terms energy: -114.272366 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -608.998634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.998634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.573097 (E_RNA) where: Base-Base interactions energy: -447.943 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.163 local terms energy: -161.466835 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -51.874 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: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -607.419569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.419569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.625400 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.001 local terms energy: -167.175647 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -599.650494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.650494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.068907 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.001 local terms energy: -167.986852 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -595.394461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.394461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.691983 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.003 local terms energy: -156.584655 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -589.860562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.860562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.096690 (E_RNA) where: Base-Base interactions energy: -428.593 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.041 local terms energy: -161.462481 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -50.751 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -570.860552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.860552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.545822 (E_RNA) where: Base-Base interactions energy: -420.595 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.001 local terms energy: -150.950447 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -513.175874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.175874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.977092 (E_RNA) where: Base-Base interactions energy: -376.962 where: short stacking energy: -140.247 Base-Backbone interact. energy: -0.330 local terms energy: -141.318537 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -507.349900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.349900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.296482 (E_RNA) where: Base-Base interactions energy: -376.336 where: short stacking energy: -137.618 Base-Backbone interact. energy: 1.806 local terms energy: -135.767074 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -497.304609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.304609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.339942 (E_RNA) where: Base-Base interactions energy: -365.510 where: short stacking energy: -130.622 Base-Backbone interact. energy: 1.659 local terms energy: -134.488757 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -488.149934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.149934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.761547 (E_RNA) where: Base-Base interactions energy: -358.115 where: short stacking energy: -127.382 Base-Backbone interact. energy: 1.552 local terms energy: -133.198870 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -607.547574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.547574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.968912 (E_RNA) where: Base-Base interactions energy: -442.236 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.001 local terms energy: -165.732364 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -52.428 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -607.177431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.512252 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.280 local terms energy: -169.238219 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -590.720031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.720031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.018833 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.001 local terms energy: -157.431416 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -47.822 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: 367 Temperature: 1.050000 Total energy: -592.693972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.693972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.710915 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -166.107 Base-Backbone interact. energy: -0.001 local terms energy: -161.555682 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -50.775 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: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -585.908031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.908031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.052414 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.076 local terms energy: -153.252705 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -48.967 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: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -574.679489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.679489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.868451 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.026 local terms energy: -150.496049 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -502.802993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.802993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.863436 (E_RNA) where: Base-Base interactions energy: -362.291 where: short stacking energy: -135.592 Base-Backbone interact. energy: 0.122 local terms energy: -144.693673 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 4.060 (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: 367 Temperature: 1.250000 Total energy: -504.203322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.203322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.381766 (E_RNA) where: Base-Base interactions energy: -383.579 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.078 local terms energy: -123.725214 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -463.499045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.499045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.907571 (E_RNA) where: Base-Base interactions energy: -352.982 where: short stacking energy: -133.010 Base-Backbone interact. energy: -0.252 local terms energy: -113.205266 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -492.600032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.600032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.113523 (E_RNA) where: Base-Base interactions energy: -362.061 where: short stacking energy: -133.923 Base-Backbone interact. energy: -0.341 local terms energy: -133.764732 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -606.683465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.683465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.122868 (E_RNA) where: Base-Base interactions energy: -439.520 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.002 local terms energy: -167.600064 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -608.904299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.904299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.031492 (E_RNA) where: Base-Base interactions energy: -443.536 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.122 local terms energy: -165.373035 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -50.627 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: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -591.786095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.786095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.031514 (E_RNA) where: Base-Base interactions energy: -430.970 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.044 local terms energy: -161.017298 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -591.888523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.888523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.107599 (E_RNA) where: Base-Base interactions energy: -435.079 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.004 local terms energy: -157.024784 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -50.295 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -585.754662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.754662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.151074 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.010 local terms energy: -155.737249 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -572.812122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.812122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917662 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.015 local terms energy: -145.291412 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -517.529405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.529405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.435874 (E_RNA) where: Base-Base interactions energy: -393.130 where: short stacking energy: -144.593 Base-Backbone interact. energy: -0.912 local terms energy: -130.394292 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -487.109272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.109272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.929781 (E_RNA) where: Base-Base interactions energy: -358.707 where: short stacking energy: -136.020 Base-Backbone interact. energy: 0.177 local terms energy: -133.400158 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -488.151508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.151508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.336206 (E_RNA) where: Base-Base interactions energy: -372.129 where: short stacking energy: -140.381 Base-Backbone interact. energy: 3.928 local terms energy: -126.340230 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -492.347095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.347095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.450642 (E_RNA) where: Base-Base interactions energy: -366.375 where: short stacking energy: -127.888 Base-Backbone interact. energy: 5.306 local terms energy: -132.381035 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -611.974537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.974537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405760 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.001 local terms energy: -167.930853 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -597.981143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.981143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.172475 (E_RNA) where: Base-Base interactions energy: -435.460 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.002 local terms energy: -162.710016 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -49.605 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -607.782013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.782013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.084035 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.003 local terms energy: -170.216394 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -50.600 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: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -588.285571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.445023 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.051 local terms energy: -157.559036 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -579.961984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.961984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.174858 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.003 local terms energy: -160.142023 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.394 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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -527.622413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.622413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.223879 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -147.075 Base-Backbone interact. energy: 2.529 local terms energy: -142.950665 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 5.601 (S_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: 369 Temperature: 1.200000 Total energy: -558.035229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.035229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.603010 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.017 local terms energy: -145.022898 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -513.609560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.609560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.501589 (E_RNA) where: Base-Base interactions energy: -382.863 where: short stacking energy: -138.068 Base-Backbone interact. energy: 0.101 local terms energy: -131.739399 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -486.839293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.839293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.059663 (E_RNA) where: Base-Base interactions energy: -365.722 where: short stacking energy: -127.743 Base-Backbone interact. energy: -0.366 local terms energy: -122.971750 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -496.687301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.687301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.715068 (E_RNA) where: Base-Base interactions energy: -380.528 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.257 local terms energy: -116.930347 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -609.167522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.167522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.308775 (E_RNA) where: Base-Base interactions energy: -436.441 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.042 local terms energy: -173.223704 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -604.434828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.434828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.617366 (E_RNA) where: Base-Base interactions energy: -439.779 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.000 local terms energy: -164.838486 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -48.941 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -595.103636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.103636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.260740 (E_RNA) where: Base-Base interactions energy: -438.601 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.006 local terms energy: -156.653713 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -592.788171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821239 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.007 local terms energy: -162.309987 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -566.820688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.820688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.859383 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.010 local terms energy: -144.412631 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -535.932163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.932163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.499276 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -153.791 Base-Backbone interact. energy: -1.199 local terms energy: -125.808911 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -555.210758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.210758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.464340 (E_RNA) where: Base-Base interactions energy: -413.016 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.454 local terms energy: -144.485222 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -514.403896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.403896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.931157 (E_RNA) where: Base-Base interactions energy: -382.958 where: short stacking energy: -142.871 Base-Backbone interact. energy: -0.381 local terms energy: -133.219371 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -492.677320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.677320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.400639 (E_RNA) where: Base-Base interactions energy: -363.938 where: short stacking energy: -132.245 Base-Backbone interact. energy: 1.072 local terms energy: -130.770236 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -490.022684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.022684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.511034 (E_RNA) where: Base-Base interactions energy: -370.538 where: short stacking energy: -130.610 Base-Backbone interact. energy: 0.036 local terms energy: -120.008463 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -36.595 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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -608.256196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.256196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.690956 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.006 local terms energy: -163.909283 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -604.140808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.140808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.443886 (E_RNA) where: Base-Base interactions energy: -448.666 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.123 local terms energy: -155.654280 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -598.028416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.028416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.228992 (E_RNA) where: Base-Base interactions energy: -447.812 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.015 local terms energy: -150.531622 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -582.085994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.085994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274972 (E_RNA) where: Base-Base interactions energy: -423.009 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.002 local terms energy: -159.264086 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -574.490039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.490039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.766899 (E_RNA) where: Base-Base interactions energy: -420.175 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.290 local terms energy: -154.301754 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.729 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -563.964264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.855769 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.127 local terms energy: -151.523197 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -503.281391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.281391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.652175 (E_RNA) where: Base-Base interactions energy: -379.882 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.304 local terms energy: -123.466285 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -510.167294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.167294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.477773 (E_RNA) where: Base-Base interactions energy: -368.565 where: short stacking energy: -132.103 Base-Backbone interact. energy: 0.043 local terms energy: -141.955696 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -493.230187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.230187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.710535 (E_RNA) where: Base-Base interactions energy: -369.417 where: short stacking energy: -130.671 Base-Backbone interact. energy: -0.370 local terms energy: -127.039404 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -511.879102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.879102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496302 (E_RNA) where: Base-Base interactions energy: -389.235 where: short stacking energy: -137.161 Base-Backbone interact. energy: 0.098 local terms energy: -123.359062 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -605.272505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.272505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.510914 (E_RNA) where: Base-Base interactions energy: -445.291 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.001 local terms energy: -160.218641 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -49.955 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: 372 Temperature: 0.950000 Total energy: -593.076808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.076808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797904 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.332 local terms energy: -160.696386 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.379 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: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -581.554380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.653064 (E_RNA) where: Base-Base interactions energy: -423.319 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.002 local terms energy: -158.331805 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -47.250 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: 372 Temperature: 1.050000 Total energy: -599.642557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.642557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981203 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.022 local terms energy: -162.358934 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.718 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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -587.365899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.365899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.763851 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.001 local terms energy: -162.363474 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -559.204976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.204976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.712259 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.003 local terms energy: -137.379603 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -47.043 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: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -531.737248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.737248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.768173 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -149.073 Base-Backbone interact. energy: -0.711 local terms energy: -140.226887 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -513.587162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.587162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.577445 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -145.373 Base-Backbone interact. energy: 0.729 local terms energy: -129.403248 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -37.482 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: 372 Temperature: 1.300000 Total energy: -510.566415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.566415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.221161 (E_RNA) where: Base-Base interactions energy: -383.106 where: short stacking energy: -131.026 Base-Backbone interact. energy: 2.674 local terms energy: -130.788998 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -503.307271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.307271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.542962 (E_RNA) where: Base-Base interactions energy: -365.784 where: short stacking energy: -126.569 Base-Backbone interact. energy: -1.368 local terms energy: -137.391000 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -614.526606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.526606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.650341 (E_RNA) where: Base-Base interactions energy: -446.280 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.000 local terms energy: -168.370272 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -594.834313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.900451 (E_RNA) where: Base-Base interactions energy: -444.934 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.001 local terms energy: -149.964887 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -50.401 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -592.740739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.740739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.922630 (E_RNA) where: Base-Base interactions energy: -435.804 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.000 local terms energy: -157.117878 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -48.602 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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -588.672727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.672727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156298 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -164.446 Base-Backbone interact. energy: 0.144 local terms energy: -163.916068 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -48.449 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -576.634867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.634867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032065 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.014 local terms energy: -151.097748 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -541.461358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.461358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.959990 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -144.548 Base-Backbone interact. energy: 0.973 local terms energy: -150.548917 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -42.232 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -566.938605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.938605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.906054 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.001 local terms energy: -138.488378 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -511.875789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.875789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.455860 (E_RNA) where: Base-Base interactions energy: -384.961 where: short stacking energy: -142.996 Base-Backbone interact. energy: -1.202 local terms energy: -128.293177 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -490.806243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.806243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.960677 (E_RNA) where: Base-Base interactions energy: -383.874 where: short stacking energy: -140.495 Base-Backbone interact. energy: 0.131 local terms energy: -108.218070 where: bonds (distance) C4'-P energy: -5.894 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -482.961625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.961625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.355549 (E_RNA) where: Base-Base interactions energy: -359.713 where: short stacking energy: -124.819 Base-Backbone interact. energy: 2.959 local terms energy: -127.790777 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -602.729144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.729144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.835136 (E_RNA) where: Base-Base interactions energy: -450.742 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.042 local terms energy: -152.051004 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -596.437551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.437551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.645861 (E_RNA) where: Base-Base interactions energy: -433.452 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.156 local terms energy: -163.037532 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -606.630661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.630661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.682981 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.000 local terms energy: -168.606957 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -589.904100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.904100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.133509 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -157.842 Base-Backbone interact. energy: -0.216 local terms energy: -162.995372 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -583.326493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.587048 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.016 local terms energy: -156.232095 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -552.565236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.565236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.708459 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -150.482 Base-Backbone interact. energy: 2.082 local terms energy: -134.929095 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -569.786990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.786990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.885213 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.041 local terms energy: -148.410730 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -501.581101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.581101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.454828 (E_RNA) where: Base-Base interactions energy: -381.616 where: short stacking energy: -140.326 Base-Backbone interact. energy: 2.484 local terms energy: -124.616851 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -512.327187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.327187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.128548 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -139.337 Base-Backbone interact. energy: 4.202 local terms energy: -130.460658 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -494.024142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.024142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.512721 (E_RNA) where: Base-Base interactions energy: -371.081 where: short stacking energy: -134.248 Base-Backbone interact. energy: 0.285 local terms energy: -125.716666 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -607.374498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.374498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.561859 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.001 local terms energy: -166.769467 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -603.109043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.109043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.325160 (E_RNA) where: Base-Base interactions energy: -441.234 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.000 local terms energy: -162.232721 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -602.017176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.017176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.017226 (E_RNA) where: Base-Base interactions energy: -437.749 where: short stacking energy: -170.691 Base-Backbone interact. energy: -0.004 local terms energy: -164.264790 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -587.795723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.795723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089519 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.174 local terms energy: -158.912597 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -583.126133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.126133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377704 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.003 local terms energy: -160.398982 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -574.207397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.551901 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.001 local terms energy: -154.041657 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -49.003 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: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -528.318045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.318045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.352845 (E_RNA) where: Base-Base interactions energy: -397.831 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.033 local terms energy: -131.489550 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -528.997331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.997331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.166481 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -146.149 Base-Backbone interact. energy: 0.882 local terms energy: -134.419290 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -492.620793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.620793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.940803 (E_RNA) where: Base-Base interactions energy: -368.084 where: short stacking energy: -127.007 Base-Backbone interact. energy: 0.062 local terms energy: -126.918409 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -472.408198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.408198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.299467 (E_RNA) where: Base-Base interactions energy: -362.766 where: short stacking energy: -128.878 Base-Backbone interact. energy: 0.267 local terms energy: -111.800512 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -605.153886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.487549 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.000 local terms energy: -165.921729 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -605.530174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.530174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.791592 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.001 local terms energy: -164.208730 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -34.415 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -593.878766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.878766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614680 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.002 local terms energy: -165.037346 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.688 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: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -583.950417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220947 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.001 local terms energy: -158.124865 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -576.496939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.496939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342861 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.003 local terms energy: -149.639432 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -565.208105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.208105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.705406 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.592 local terms energy: -145.770551 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -525.336888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.336888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.715807 (E_RNA) where: Base-Base interactions energy: -387.170 where: short stacking energy: -143.832 Base-Backbone interact. energy: 0.147 local terms energy: -139.693311 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -499.093228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.093228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.695642 (E_RNA) where: Base-Base interactions energy: -374.629 where: short stacking energy: -140.131 Base-Backbone interact. energy: 2.302 local terms energy: -130.369417 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -516.242777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.242777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.635031 (E_RNA) where: Base-Base interactions energy: -379.591 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.400 local terms energy: -136.644449 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -34.813 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: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -461.745854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.745854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.943172 (E_RNA) where: Base-Base interactions energy: -341.556 where: short stacking energy: -119.493 Base-Backbone interact. energy: 0.094 local terms energy: -122.700556 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.438926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.438926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.750533 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.002 local terms energy: -173.295336 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -49.517 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: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -600.043461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.043461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234412 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.004 local terms energy: -160.110069 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -53.814 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -593.212477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.212477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505989 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.001 local terms energy: -163.915694 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -590.326519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.326519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.145894 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.878 local terms energy: -156.739551 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -572.125281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.714458 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.059 local terms energy: -152.519170 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -565.556058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.556058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875326 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.290 local terms energy: -150.566315 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -525.870063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.870063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.888621 (E_RNA) where: Base-Base interactions energy: -395.104 where: short stacking energy: -143.675 Base-Backbone interact. energy: 0.123 local terms energy: -132.907195 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -520.882940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.005702 (E_RNA) where: Base-Base interactions energy: -390.056 where: short stacking energy: -144.804 Base-Backbone interact. energy: -1.422 local terms energy: -135.039846 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -501.882886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.882886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.676263 (E_RNA) where: Base-Base interactions energy: -380.610 where: short stacking energy: -137.917 Base-Backbone interact. energy: -0.715 local terms energy: -123.350368 where: bonds (distance) C4'-P energy: -5.480 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -475.076054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.076054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.486579 (E_RNA) where: Base-Base interactions energy: -356.876 where: short stacking energy: -129.799 Base-Backbone interact. energy: 3.430 local terms energy: -124.041036 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 2.411 (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: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -610.678936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.678936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.900398 (E_RNA) where: Base-Base interactions energy: -438.582 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.001 local terms energy: -172.317177 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -52.578 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -599.582349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.582349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.756426 (E_RNA) where: Base-Base interactions energy: -437.439 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.001 local terms energy: -162.316725 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -587.106480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.106480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425548 (E_RNA) where: Base-Base interactions energy: -430.981 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.004 local terms energy: -156.441190 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -589.482794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.482794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857746 (E_RNA) where: Base-Base interactions energy: -432.777 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.004 local terms energy: -157.076615 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -582.787360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.279315 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.011 local terms energy: -151.365336 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -565.196667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.196667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.699891 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.001 local terms energy: -139.591558 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -535.449420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.449420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.792841 (E_RNA) where: Base-Base interactions energy: -394.988 where: short stacking energy: -144.317 Base-Backbone interact. energy: 0.515 local terms energy: -141.320235 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -519.503706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.503706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.937436 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -135.525 Base-Backbone interact. energy: 0.441 local terms energy: -136.636060 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -504.621119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.621119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.342423 (E_RNA) where: Base-Base interactions energy: -383.456 where: short stacking energy: -138.681 Base-Backbone interact. energy: 0.387 local terms energy: -123.273761 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -488.701960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.701960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.791775 (E_RNA) where: Base-Base interactions energy: -368.939 where: short stacking energy: -135.584 Base-Backbone interact. energy: 0.601 local terms energy: -122.453267 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -607.297750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.297750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.438487 (E_RNA) where: Base-Base interactions energy: -446.624 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.000 local terms energy: -160.814302 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.288 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: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -608.087441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.087441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.224092 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.047 local terms energy: -163.910928 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.394 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -594.502006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.630085 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.247 local terms energy: -162.010250 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -47.793 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: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -589.686345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.686345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.865960 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.025 local terms energy: -167.577519 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -587.504210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.504210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.342861 (E_RNA) where: Base-Base interactions energy: -429.479 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.001 local terms energy: -158.863151 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -538.876062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.876062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.228057 (E_RNA) where: Base-Base interactions energy: -402.008 where: short stacking energy: -146.376 Base-Backbone interact. energy: 3.169 local terms energy: -140.388398 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -556.944903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.944903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.168786 (E_RNA) where: Base-Base interactions energy: -423.906 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.001 local terms energy: -133.261956 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -46.074 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: 379 Temperature: 1.250000 Total energy: -524.369304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.369304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.746253 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -139.836 Base-Backbone interact. energy: -0.637 local terms energy: -130.150156 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -487.682761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.682761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.936984 (E_RNA) where: Base-Base interactions energy: -364.985 where: short stacking energy: -127.462 Base-Backbone interact. energy: 1.598 local terms energy: -125.550698 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -485.181401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.181401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.246654 (E_RNA) where: Base-Base interactions energy: -367.527 where: short stacking energy: -140.560 Base-Backbone interact. energy: 1.050 local terms energy: -119.769509 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -595.483163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.483163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673294 (E_RNA) where: Base-Base interactions energy: -434.580 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.122 local terms energy: -160.971057 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -51.178 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: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -604.621518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.621518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.709198 (E_RNA) where: Base-Base interactions energy: -445.740 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.250 local terms energy: -158.718829 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -591.185289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.185289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.754691 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -165.510 Base-Backbone interact. energy: 2.177 local terms energy: -164.220732 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -576.191425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.191425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.514446 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.123 local terms energy: -144.405077 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -584.345721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.345721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.591185 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.001 local terms energy: -156.813129 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -529.144397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.144397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.958486 (E_RNA) where: Base-Base interactions energy: -382.986 where: short stacking energy: -145.063 Base-Backbone interact. energy: -1.868 local terms energy: -147.104625 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 2.814 (S_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: 380 Temperature: 1.200000 Total energy: -567.997803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.203901 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.043 local terms energy: -153.025474 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.791 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -510.513373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.513373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.143342 (E_RNA) where: Base-Base interactions energy: -381.445 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.661 local terms energy: -130.616216 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -499.142542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.142542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.270089 (E_RNA) where: Base-Base interactions energy: -372.847 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.298 local terms energy: -127.124882 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -496.699766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.699766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.629861 (E_RNA) where: Base-Base interactions energy: -374.566 where: short stacking energy: -133.039 Base-Backbone interact. energy: -0.460 local terms energy: -122.603710 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -609.667903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.113663 (E_RNA) where: Base-Base interactions energy: -438.242 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.050 local terms energy: -171.821799 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -51.133 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: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -606.980398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.191114 (E_RNA) where: Base-Base interactions energy: -450.156 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.000 local terms energy: -157.034676 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.338 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: 381 Temperature: 1.000000 Total energy: -593.034325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.034325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254178 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.004 local terms energy: -162.448539 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -51.466 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: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -591.882284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.882284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.972401 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.001 local terms energy: -159.723911 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -51.372 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: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -578.568814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.112315 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.217 local terms energy: -154.071691 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -577.784700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.784700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890425 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.001 local terms energy: -146.591422 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -529.286455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.286455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.680139 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.207 local terms energy: -134.977520 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -507.455788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.455788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.991315 (E_RNA) where: Base-Base interactions energy: -374.298 where: short stacking energy: -130.244 Base-Backbone interact. energy: 2.180 local terms energy: -136.962963 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -493.940825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.940825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.751236 (E_RNA) where: Base-Base interactions energy: -380.830 where: short stacking energy: -142.420 Base-Backbone interact. energy: -0.039 local terms energy: -115.129341 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -495.245433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.245433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.973285 (E_RNA) where: Base-Base interactions energy: -373.642 where: short stacking energy: -137.099 Base-Backbone interact. energy: 0.528 local terms energy: -124.206018 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -601.192581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.192581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.386169 (E_RNA) where: Base-Base interactions energy: -437.398 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.122 local terms energy: -163.866567 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -49.351 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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -595.465833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.465833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.919925 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.003 local terms energy: -164.648835 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -51.018 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: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -593.982940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.982940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.226656 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.001 local terms energy: -164.259668 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -581.386112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.386112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.887564 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.002 local terms energy: -150.550235 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -581.508761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646271 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.001 local terms energy: -152.459655 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -48.906 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: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -555.242081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.242081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.100163 (E_RNA) where: Base-Base interactions energy: -414.587 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.002 local terms energy: -142.871336 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -499.615235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.615235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.956698 (E_RNA) where: Base-Base interactions energy: -372.349 where: short stacking energy: -131.549 Base-Backbone interact. energy: 2.332 local terms energy: -130.939780 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -515.582984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.582984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.085779 (E_RNA) where: Base-Base interactions energy: -386.279 where: short stacking energy: -140.904 Base-Backbone interact. energy: -2.524 local terms energy: -128.282460 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -501.795993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.795993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.432753 (E_RNA) where: Base-Base interactions energy: -378.384 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.095 local terms energy: -124.953381 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -502.864061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.864061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.150378 (E_RNA) where: Base-Base interactions energy: -386.732 where: short stacking energy: -139.209 Base-Backbone interact. energy: 0.408 local terms energy: -117.826016 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -597.638344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940505 (E_RNA) where: Base-Base interactions energy: -436.498 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.000 local terms energy: -161.442455 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -49.647 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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -593.516859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.788854 (E_RNA) where: Base-Base interactions energy: -436.391 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.001 local terms energy: -157.396679 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -588.212884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.212884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.327582 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.001 local terms energy: -158.455013 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.336 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: 383 Temperature: 1.050000 Total energy: -589.336099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.507156 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.014 local terms energy: -157.206277 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -578.288551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.549282 (E_RNA) where: Base-Base interactions energy: -427.615 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.002 local terms energy: -151.284107 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -564.441818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.441818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.849997 (E_RNA) where: Base-Base interactions energy: -420.672 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.010 local terms energy: -144.167204 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.542 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -502.728392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.728392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.297380 (E_RNA) where: Base-Base interactions energy: -376.129 where: short stacking energy: -134.929 Base-Backbone interact. energy: 2.252 local terms energy: -130.508214 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 1.569 (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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -513.200687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.200687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.696137 (E_RNA) where: Base-Base interactions energy: -385.808 where: short stacking energy: -145.592 Base-Backbone interact. energy: 3.920 local terms energy: -133.965605 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -498.428408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.428408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.540291 (E_RNA) where: Base-Base interactions energy: -367.386 where: short stacking energy: -137.183 Base-Backbone interact. energy: -2.759 local terms energy: -129.395430 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -489.140286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.140286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.008765 (E_RNA) where: Base-Base interactions energy: -368.091 where: short stacking energy: -130.596 Base-Backbone interact. energy: -1.007 local terms energy: -121.910808 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -597.831418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162863 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.002 local terms energy: -157.508348 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -47.258 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: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -602.256477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.256477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.489949 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.001 local terms energy: -168.740547 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -50.948 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: 384 Temperature: 1.000000 Total energy: -587.060277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.060277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.339451 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.122 local terms energy: -156.388847 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -593.363509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869501 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.002 local terms energy: -156.970820 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -577.534966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.534966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.128179 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.080 local terms energy: -153.778866 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -573.525849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.828105 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.003 local terms energy: -151.213230 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -498.619857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.619857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.491878 (E_RNA) where: Base-Base interactions energy: -374.546 where: short stacking energy: -137.601 Base-Backbone interact. energy: 5.971 local terms energy: -132.917458 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -510.810365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.810365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.179168 (E_RNA) where: Base-Base interactions energy: -369.910 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.484 local terms energy: -141.784904 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -515.114230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.114230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.921948 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -146.532 Base-Backbone interact. energy: 5.513 local terms energy: -136.758217 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -506.132032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.132032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.926365 (E_RNA) where: Base-Base interactions energy: -372.625 where: short stacking energy: -132.630 Base-Backbone interact. energy: -3.356 local terms energy: -130.944576 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -600.792685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.792685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.133050 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.632 local terms energy: -171.807690 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -593.115227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873851 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.049 local terms energy: -164.589298 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -595.987588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.987588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.239866 (E_RNA) where: Base-Base interactions energy: -429.162 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.004 local terms energy: -167.073666 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -585.587458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.836297 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.001 local terms energy: -159.719657 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -573.661380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.661380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790003 (E_RNA) where: Base-Base interactions energy: -430.039 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.005 local terms energy: -143.746550 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -571.502253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.502253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.625271 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -157.900 Base-Backbone interact. energy: 0.103 local terms energy: -147.251886 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -47.431 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -503.512006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.512006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.001983 (E_RNA) where: Base-Base interactions energy: -370.104 where: short stacking energy: -137.229 Base-Backbone interact. energy: -0.400 local terms energy: -137.497677 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -520.243848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.845200 (E_RNA) where: Base-Base interactions energy: -400.786 where: short stacking energy: -149.294 Base-Backbone interact. energy: 4.146 local terms energy: -124.205454 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -476.811377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.811377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.266377 (E_RNA) where: Base-Base interactions energy: -352.289 where: short stacking energy: -129.225 Base-Backbone interact. energy: -0.504 local terms energy: -129.929931 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -489.476590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.476590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.454798 (E_RNA) where: Base-Base interactions energy: -375.892 where: short stacking energy: -140.882 Base-Backbone interact. energy: 2.582 local terms energy: -119.599416 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -599.793165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.793165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.934452 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.210 local terms energy: -160.642579 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -601.896002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.896002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.401845 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -166.733 Base-Backbone interact. energy: -0.001 local terms energy: -161.626691 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -597.776601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.776601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.908182 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.239 local terms energy: -160.897600 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -581.730512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.730512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965728 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.006 local terms energy: -154.560017 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -577.947937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.947937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112421 (E_RNA) where: Base-Base interactions energy: -426.765 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.002 local terms energy: -151.345803 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -572.192007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.192007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.662156 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.752 local terms energy: -149.504728 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -524.854536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.854536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.205739 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -142.358 Base-Backbone interact. energy: -1.621 local terms energy: -125.225918 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 3.351 (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: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -492.743685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.743685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.400003 (E_RNA) where: Base-Base interactions energy: -361.962 where: short stacking energy: -134.763 Base-Backbone interact. energy: -0.148 local terms energy: -133.290118 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -36.169 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: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -505.143691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.143691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.777610 (E_RNA) where: Base-Base interactions energy: -379.976 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.941 local terms energy: -127.193283 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -483.212632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.212632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.448106 (E_RNA) where: Base-Base interactions energy: -355.108 where: short stacking energy: -135.923 Base-Backbone interact. energy: 1.083 local terms energy: -131.423252 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -602.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637045 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.000 local terms energy: -164.938996 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -600.592846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.592846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839869 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.001 local terms energy: -163.062567 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -594.986108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.986108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.154575 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.043 local terms energy: -160.966738 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -584.344955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.344955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.541839 (E_RNA) where: Base-Base interactions energy: -431.631 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.043 local terms energy: -152.867935 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -576.604890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.604890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828119 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.001 local terms energy: -148.722116 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -572.011988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.011988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645604 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.003 local terms energy: -154.648843 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -48.005 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: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -524.537155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.537155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.569856 (E_RNA) where: Base-Base interactions energy: -383.677 where: short stacking energy: -140.690 Base-Backbone interact. energy: -2.214 local terms energy: -139.678541 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -37.986 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: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -499.715021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.715021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.829548 (E_RNA) where: Base-Base interactions energy: -356.163 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.365 local terms energy: -146.302316 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -522.589721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.589721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.532298 (E_RNA) where: Base-Base interactions energy: -396.716 where: short stacking energy: -145.983 Base-Backbone interact. energy: 0.607 local terms energy: -128.603797 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -457.951552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.951552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.654546 (E_RNA) where: Base-Base interactions energy: -360.815 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.558 local terms energy: -99.281693 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -602.160268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.160268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.538315 (E_RNA) where: Base-Base interactions energy: -439.926 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.003 local terms energy: -162.801374 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -594.931079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.931079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.173366 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.163 local terms energy: -155.382314 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.119 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: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -582.254729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.441793 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.397 local terms energy: -156.595302 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -590.761298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.761298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.799985 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -167.997 Base-Backbone interact. energy: -0.002 local terms energy: -151.589978 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -577.660921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.660921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.259216 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.254 local terms energy: -150.397960 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -567.297570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.297570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551884 (E_RNA) where: Base-Base interactions energy: -432.428 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.240 local terms energy: -134.884668 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -525.525859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.525859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.053603 (E_RNA) where: Base-Base interactions energy: -395.632 where: short stacking energy: -145.726 Base-Backbone interact. energy: 2.073 local terms energy: -133.494378 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -489.093816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.093816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.186047 (E_RNA) where: Base-Base interactions energy: -360.301 where: short stacking energy: -128.213 Base-Backbone interact. energy: -0.260 local terms energy: -133.256120 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -463.355134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.355134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.292859 (E_RNA) where: Base-Base interactions energy: -349.903 where: short stacking energy: -129.545 Base-Backbone interact. energy: 0.624 local terms energy: -117.014418 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -488.208149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.208149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.196658 (E_RNA) where: Base-Base interactions energy: -357.427 where: short stacking energy: -134.122 Base-Backbone interact. energy: 0.402 local terms energy: -134.172076 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -596.091511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.091511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.851484 (E_RNA) where: Base-Base interactions energy: -437.633 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.007 local terms energy: -159.210867 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.567 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: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -603.148727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203941 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.239 local terms energy: -166.697116 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -583.697568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.803295 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.010 local terms energy: -152.260896 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -591.594832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.594832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.921403 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.001 local terms energy: -157.177124 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -51.073 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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -589.971791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.845377 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -165.866 Base-Backbone interact. energy: -0.002 local terms energy: -156.260739 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -561.656000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.656000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.167761 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -153.269 Base-Backbone interact. energy: -0.014 local terms energy: -151.787043 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -526.705650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.705650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.842969 (E_RNA) where: Base-Base interactions energy: -395.545 where: short stacking energy: -143.718 Base-Backbone interact. energy: -0.507 local terms energy: -131.791280 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -473.365769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.365769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.568548 (E_RNA) where: Base-Base interactions energy: -353.074 where: short stacking energy: -128.965 Base-Backbone interact. energy: -0.454 local terms energy: -122.040454 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 2.203 (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: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -486.583516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.583516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.661528 (E_RNA) where: Base-Base interactions energy: -358.628 where: short stacking energy: -132.756 Base-Backbone interact. energy: 0.543 local terms energy: -131.576180 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -491.232710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.232710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.517804 (E_RNA) where: Base-Base interactions energy: -375.195 where: short stacking energy: -134.584 Base-Backbone interact. energy: -0.437 local terms energy: -116.886356 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -589.445215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.659640 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.019 local terms energy: -150.867227 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -598.418090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.418090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.999425 (E_RNA) where: Base-Base interactions energy: -440.936 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.001 local terms energy: -158.061774 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -51.075 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: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -590.174644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.174644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.727537 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.001 local terms energy: -159.644725 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.935 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: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -585.481946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.481946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.944184 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.006 local terms energy: -160.650313 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.462 (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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -579.413073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.413073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680144 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.002 local terms energy: -146.374802 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.267 (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: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -578.053146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.053146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614922 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.196 local terms energy: -152.047676 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -518.456243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.456243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.520922 (E_RNA) where: Base-Base interactions energy: -382.722 where: short stacking energy: -143.407 Base-Backbone interact. energy: -0.765 local terms energy: -137.033454 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -463.919604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.919604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.407948 (E_RNA) where: Base-Base interactions energy: -359.707 where: short stacking energy: -129.189 Base-Backbone interact. energy: 1.628 local terms energy: -111.070208 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -507.008097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.008097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.734120 (E_RNA) where: Base-Base interactions energy: -375.657 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.373 local terms energy: -135.704061 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -489.203787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.112345 (E_RNA) where: Base-Base interactions energy: -374.568 where: short stacking energy: -130.018 Base-Backbone interact. energy: 2.196 local terms energy: -120.392362 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -593.928734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.928734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.192334 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.530 local terms energy: -158.211102 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -596.725415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920322 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.157 local terms energy: -162.143460 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.799 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -599.603887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.603887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.097488 (E_RNA) where: Base-Base interactions energy: -440.649 where: short stacking energy: -167.590 Base-Backbone interact. energy: -0.163 local terms energy: -159.285737 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -586.753355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.753355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.820659 (E_RNA) where: Base-Base interactions energy: -433.043 where: short stacking energy: -163.239 Base-Backbone interact. energy: 0.370 local terms energy: -154.147803 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -570.377712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.377712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.571743 (E_RNA) where: Base-Base interactions energy: -421.189 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.009 local terms energy: -149.611093 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -583.831752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.831752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705110 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.000 local terms energy: -166.905351 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -517.607567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.607567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.162051 (E_RNA) where: Base-Base interactions energy: -388.314 where: short stacking energy: -144.526 Base-Backbone interact. energy: -1.084 local terms energy: -128.763677 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -37.167 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: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -511.034529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.034529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.880590 (E_RNA) where: Base-Base interactions energy: -368.773 where: short stacking energy: -134.609 Base-Backbone interact. energy: -1.404 local terms energy: -144.703247 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -449.909655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.909655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.230384 (E_RNA) where: Base-Base interactions energy: -356.380 where: short stacking energy: -127.566 Base-Backbone interact. energy: -1.046 local terms energy: -100.668858 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -11.324 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.864 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -500.863572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.863572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.117592 (E_RNA) where: Base-Base interactions energy: -373.834 where: short stacking energy: -132.209 Base-Backbone interact. energy: -0.763 local terms energy: -127.521354 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -598.121141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.121141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.536076 (E_RNA) where: Base-Base interactions energy: -433.376 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.043 local terms energy: -165.117117 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -49.885 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: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -593.020198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.020198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.331373 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.007 local terms energy: -158.140220 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.997 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: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -591.871718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.871718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.078168 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.053 local terms energy: -156.539125 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -593.556746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.806487 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.577 local terms energy: -157.914929 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -47.957 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: 392 Temperature: 1.100000 Total energy: -584.756977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.756977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074288 (E_RNA) where: Base-Base interactions energy: -423.325 where: short stacking energy: -161.895 Base-Backbone interact. energy: 0.415 local terms energy: -162.163930 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -570.014519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.014519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.031462 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.005 local terms energy: -142.043939 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -47.075 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: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -533.985606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.985606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.626888 (E_RNA) where: Base-Base interactions energy: -396.513 where: short stacking energy: -141.341 Base-Backbone interact. energy: -0.632 local terms energy: -137.481613 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -37.722 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: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -525.872895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.872895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.912870 (E_RNA) where: Base-Base interactions energy: -387.858 where: short stacking energy: -147.107 Base-Backbone interact. energy: -1.021 local terms energy: -138.033459 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -503.523855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.523855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.123447 (E_RNA) where: Base-Base interactions energy: -378.863 where: short stacking energy: -139.408 Base-Backbone interact. energy: 2.334 local terms energy: -130.603959 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -444.795186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.795186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.992725 (E_RNA) where: Base-Base interactions energy: -327.643 where: short stacking energy: -124.323 Base-Backbone interact. energy: -0.967 local terms energy: -122.457400 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -602.861619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.861619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.064059 (E_RNA) where: Base-Base interactions energy: -440.822 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.002 local terms energy: -162.239599 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.112 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: 393 Temperature: 0.950000 Total energy: -596.119110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.119110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.607621 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -166.353 Base-Backbone interact. energy: -0.003 local terms energy: -162.389476 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -588.045755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.501939 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.001 local terms energy: -156.860811 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -590.597529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.597529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.087910 (E_RNA) where: Base-Base interactions energy: -433.099 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.003 local terms energy: -157.985403 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -51.975 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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -582.379761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.673219 (E_RNA) where: Base-Base interactions energy: -444.865 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.004 local terms energy: -137.803972 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -47.477 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: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -561.783783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.783783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058946 (E_RNA) where: Base-Base interactions energy: -416.004 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.002 local terms energy: -146.053071 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -539.758289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.758289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.896476 (E_RNA) where: Base-Base interactions energy: -399.255 where: short stacking energy: -143.520 Base-Backbone interact. energy: -0.104 local terms energy: -141.537852 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -508.770984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.770984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.945112 (E_RNA) where: Base-Base interactions energy: -381.382 where: short stacking energy: -139.594 Base-Backbone interact. energy: 3.599 local terms energy: -133.161862 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -511.422666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.422666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.053970 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -133.605 Base-Backbone interact. energy: 0.673 local terms energy: -122.437381 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -35.676 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: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -449.257367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.257367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.414892 (E_RNA) where: Base-Base interactions energy: -336.805 where: short stacking energy: -120.457 Base-Backbone interact. energy: 3.969 local terms energy: -121.579018 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -603.386163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.386163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.495391 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.238 local terms energy: -161.713297 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -602.142864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.142864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.952061 (E_RNA) where: Base-Base interactions energy: -438.437 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.001 local terms energy: -164.514254 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.296 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: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -605.249223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.249223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587887 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.819 local terms energy: -162.796786 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.935 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: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -589.818879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.818879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.965116 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.009 local terms energy: -158.723179 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -575.019681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.019681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.272871 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.632 local terms energy: -155.214518 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -578.938461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.938461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.488801 (E_RNA) where: Base-Base interactions energy: -420.648 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.735 local terms energy: -158.117797 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -525.839059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.839059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.091843 (E_RNA) where: Base-Base interactions energy: -401.092 where: short stacking energy: -142.386 Base-Backbone interact. energy: -0.410 local terms energy: -124.590780 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -494.206313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.206313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.144927 (E_RNA) where: Base-Base interactions energy: -368.379 where: short stacking energy: -132.533 Base-Backbone interact. energy: 4.670 local terms energy: -132.519125 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -501.264699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.264699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.525550 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -138.499 Base-Backbone interact. energy: 0.778 local terms energy: -130.309590 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -434.740024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.740024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.439110 (E_RNA) where: Base-Base interactions energy: -331.960 where: short stacking energy: -119.777 Base-Backbone interact. energy: -1.271 local terms energy: -109.207867 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 7.699 (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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -604.073363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.073363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.511805 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.279 local terms energy: -166.982467 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -602.305036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.305036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.340916 (E_RNA) where: Base-Base interactions energy: -441.619 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.003 local terms energy: -160.719382 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -594.934625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.934625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.083548 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.001 local terms energy: -155.805481 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -599.932335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.932335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.332581 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.290 local terms energy: -161.974053 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -578.899883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.899883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.329408 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.015 local terms energy: -155.642167 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -50.054 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -564.758564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.758564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206682 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.001 local terms energy: -154.119769 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -520.674625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.674625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.294328 (E_RNA) where: Base-Base interactions energy: -389.930 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.914 local terms energy: -130.450227 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -36.831 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: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -524.274047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.274047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.450424 (E_RNA) where: Base-Base interactions energy: -387.455 where: short stacking energy: -148.906 Base-Backbone interact. energy: -0.369 local terms energy: -137.626627 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -486.163835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.163835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.179476 (E_RNA) where: Base-Base interactions energy: -353.713 where: short stacking energy: -126.183 Base-Backbone interact. energy: 1.263 local terms energy: -135.976298 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -443.455654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.455654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.548734 (E_RNA) where: Base-Base interactions energy: -325.263 where: short stacking energy: -120.259 Base-Backbone interact. energy: 5.358 local terms energy: -126.644108 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -29.992 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -603.403263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.403263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583099 (E_RNA) where: Base-Base interactions energy: -438.696 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.015 local terms energy: -164.872450 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.207 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: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -601.413694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.413694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518471 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.007 local terms energy: -163.170538 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -593.265178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.265178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.511544 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.009 local terms energy: -164.452691 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -581.301576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.301576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.498745 (E_RNA) where: Base-Base interactions energy: -422.165 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.001 local terms energy: -159.332832 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -574.631595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.631595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.891066 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.002 local terms energy: -156.002104 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -577.657194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.657194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.256798 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.001 local terms energy: -151.329098 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -531.062752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.062752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.063802 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -157.251 Base-Backbone interact. energy: 7.301 local terms energy: -132.028471 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -502.884777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.884777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.852364 (E_RNA) where: Base-Base interactions energy: -364.893 where: short stacking energy: -131.733 Base-Backbone interact. energy: 0.979 local terms energy: -139.938261 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -483.479203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.479203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.500507 (E_RNA) where: Base-Base interactions energy: -364.928 where: short stacking energy: -137.766 Base-Backbone interact. energy: -0.124 local terms energy: -120.448233 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -438.680917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.680917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.966159 (E_RNA) where: Base-Base interactions energy: -348.569 where: short stacking energy: -127.082 Base-Backbone interact. energy: -0.215 local terms energy: -98.182936 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -610.444961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.444961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.530958 (E_RNA) where: Base-Base interactions energy: -446.152 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.576 local terms energy: -163.803292 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -51.364 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: 397 Temperature: 0.950000 Total energy: -602.706311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.706311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.751099 (E_RNA) where: Base-Base interactions energy: -445.807 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.000 local terms energy: -156.943647 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -603.007382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.007382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.080006 (E_RNA) where: Base-Base interactions energy: -440.275 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.000 local terms energy: -162.805055 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -579.103397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.103397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480122 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.003 local terms energy: -150.894963 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -584.738362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.738362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.037441 (E_RNA) where: Base-Base interactions energy: -429.108 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.361 local terms energy: -155.567595 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -570.363388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.363388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.981163 (E_RNA) where: Base-Base interactions energy: -415.781 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.126 local terms energy: -155.074218 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -532.089016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.089016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.185129 (E_RNA) where: Base-Base interactions energy: -395.991 where: short stacking energy: -137.593 Base-Backbone interact. energy: -0.982 local terms energy: -136.212220 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -513.386197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.386197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.911065 (E_RNA) where: Base-Base interactions energy: -391.697 where: short stacking energy: -143.304 Base-Backbone interact. energy: 0.723 local terms energy: -122.936948 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -489.189105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.189105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.067425 (E_RNA) where: Base-Base interactions energy: -359.732 where: short stacking energy: -132.226 Base-Backbone interact. energy: -0.471 local terms energy: -131.864043 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -443.662333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.662333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.203564 (E_RNA) where: Base-Base interactions energy: -346.749 where: short stacking energy: -128.155 Base-Backbone interact. energy: 4.795 local terms energy: -108.250276 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 6.541 (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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -608.485413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.485413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.845029 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.001 local terms energy: -172.099958 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -598.066777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.066777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.379209 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.156 local terms energy: -164.158640 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.933 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: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -599.091440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.091440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.339687 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.360 local terms energy: -166.042811 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -49.798 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: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -582.620324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.620324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.885149 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.125 local terms energy: -159.127124 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -577.746122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.746122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.935370 (E_RNA) where: Base-Base interactions energy: -423.811 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.011 local terms energy: -154.113928 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -49.495 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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -576.009224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.009224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.361702 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.012 local terms energy: -149.701530 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -530.763779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.763779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.573745 (E_RNA) where: Base-Base interactions energy: -400.133 where: short stacking energy: -150.567 Base-Backbone interact. energy: 0.030 local terms energy: -131.470601 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -529.146706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.146706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.817108 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -146.182 Base-Backbone interact. energy: 1.164 local terms energy: -132.218757 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -510.187195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.187195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.816876 (E_RNA) where: Base-Base interactions energy: -377.215 where: short stacking energy: -136.132 Base-Backbone interact. energy: -0.284 local terms energy: -133.318093 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -414.294493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.294493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.640120 (E_RNA) where: Base-Base interactions energy: -313.408 where: short stacking energy: -112.115 Base-Backbone interact. energy: -0.754 local terms energy: -105.478094 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -612.521386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.521386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.803631 (E_RNA) where: Base-Base interactions energy: -443.556 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.149 local terms energy: -169.098654 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -601.701558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.017114 (E_RNA) where: Base-Base interactions energy: -436.601 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.001 local terms energy: -165.730928 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -594.759833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.759833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.981940 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -170.771 Base-Backbone interact. energy: -0.001 local terms energy: -159.144057 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.922 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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -593.625948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.625948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.155982 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.664 local terms energy: -163.127652 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -572.952676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.952676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205787 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.390 local terms energy: -147.754184 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -47.630 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: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -577.219756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.219756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.715127 (E_RNA) where: Base-Base interactions energy: -419.450 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.001 local terms energy: -160.900549 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -530.771664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.771664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.165263 (E_RNA) where: Base-Base interactions energy: -395.183 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.295 local terms energy: -135.686351 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -525.440741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.440741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.033150 (E_RNA) where: Base-Base interactions energy: -397.690 where: short stacking energy: -142.160 Base-Backbone interact. energy: 0.489 local terms energy: -128.832326 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -38.705 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: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -485.933710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.933710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.386806 (E_RNA) where: Base-Base interactions energy: -361.298 where: short stacking energy: -129.602 Base-Backbone interact. energy: 0.103 local terms energy: -129.191051 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -430.372830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.372830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.309019 (E_RNA) where: Base-Base interactions energy: -313.567 where: short stacking energy: -104.570 Base-Backbone interact. energy: 0.623 local terms energy: -121.365390 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -612.823526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.823526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.905800 (E_RNA) where: Base-Base interactions energy: -448.491 where: short stacking energy: -170.907 Base-Backbone interact. energy: 0.042 local terms energy: -164.456344 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.261 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: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -612.592377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.592377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.789581 (E_RNA) where: Base-Base interactions energy: -438.266 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.001 local terms energy: -174.522952 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -591.791469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.216766 (E_RNA) where: Base-Base interactions energy: -432.102 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.414 local terms energy: -159.700714 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -584.255133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.255133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307824 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.001 local terms energy: -155.043822 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -50.928 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: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -569.080515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.080515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.326845 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.166 local terms energy: -146.561746 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -568.700724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.700724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.994469 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.002 local terms energy: -148.102064 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -48.849 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: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -536.704934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.704934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.110693 (E_RNA) where: Base-Base interactions energy: -401.349 where: short stacking energy: -136.801 Base-Backbone interact. energy: 1.282 local terms energy: -137.043773 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -538.343166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.343166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.231995 (E_RNA) where: Base-Base interactions energy: -403.215 where: short stacking energy: -145.446 Base-Backbone interact. energy: 1.121 local terms energy: -137.137640 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -494.587348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.587348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.521978 (E_RNA) where: Base-Base interactions energy: -384.217 where: short stacking energy: -140.621 Base-Backbone interact. energy: 8.794 local terms energy: -121.098528 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -36.543 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -423.079564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.079564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.768872 (E_RNA) where: Base-Base interactions energy: -320.515 where: short stacking energy: -109.329 Base-Backbone interact. energy: -1.012 local terms energy: -107.241204 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -610.996444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.996444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.141534 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.010 local terms energy: -175.329502 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -51.827 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: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -597.153259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201513 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.001 local terms energy: -166.051790 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -595.543382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895551 (E_RNA) where: Base-Base interactions energy: -438.147 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.003 local terms energy: -157.745315 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -50.973 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: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -584.470036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.470036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.793709 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.003 local terms energy: -160.298422 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -50.695 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: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -576.186671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.186671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483239 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.172 local terms energy: -156.938377 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -566.055445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.055445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.108414 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.055 local terms energy: -153.222071 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -532.096139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.096139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.574501 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.470 local terms energy: -145.343822 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -517.247802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.247802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.364601 (E_RNA) where: Base-Base interactions energy: -391.411 where: short stacking energy: -140.385 Base-Backbone interact. energy: 5.386 local terms energy: -132.339259 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -496.958005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.958005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.476507 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -137.258 Base-Backbone interact. energy: -0.758 local terms energy: -121.183420 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -422.184433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.184433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.834222 (E_RNA) where: Base-Base interactions energy: -312.754 where: short stacking energy: -109.568 Base-Backbone interact. energy: -1.007 local terms energy: -111.073415 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -612.264994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.264994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.703283 (E_RNA) where: Base-Base interactions energy: -447.041 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.001 local terms energy: -165.660994 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -608.775038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.775038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.975216 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.000 local terms energy: -163.670507 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -581.837947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.837947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091978 (E_RNA) where: Base-Base interactions energy: -421.254 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.007 local terms energy: -160.830381 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -46.444 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -588.577219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.577219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.709667 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.001 local terms energy: -162.346388 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -52.134 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: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -570.622637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.622637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156276 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.001 local terms energy: -148.838619 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -576.093612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.093612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.211726 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.020 local terms energy: -149.324212 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -49.855 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -549.742770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.742770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.477629 (E_RNA) where: Base-Base interactions energy: -405.456 where: short stacking energy: -141.048 Base-Backbone interact. energy: -0.700 local terms energy: -144.321498 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -511.736547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.736547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.154706 (E_RNA) where: Base-Base interactions energy: -380.921 where: short stacking energy: -142.267 Base-Backbone interact. energy: -0.084 local terms energy: -132.149959 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -498.390855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.390855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.106708 (E_RNA) where: Base-Base interactions energy: -376.723 where: short stacking energy: -140.573 Base-Backbone interact. energy: 2.002 local terms energy: -124.385957 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -37.461 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -418.268434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.268434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.889088 (E_RNA) where: Base-Base interactions energy: -310.077 where: short stacking energy: -114.914 Base-Backbone interact. energy: -0.080 local terms energy: -117.731855 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 9.621 (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: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -613.636823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.636823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.817855 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -169.201 Base-Backbone interact. energy: -0.122 local terms energy: -167.263128 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -595.830293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.830293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.333896 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.000 local terms energy: -164.157937 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -48.720 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: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -592.639903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.639903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.837060 (E_RNA) where: Base-Base interactions energy: -436.512 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.003 local terms energy: -156.322249 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -589.436878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.436878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.573377 (E_RNA) where: Base-Base interactions energy: -435.973 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.000 local terms energy: -153.599773 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -51.406 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: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -574.104293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.104293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.351750 (E_RNA) where: Base-Base interactions energy: -422.803 where: short stacking energy: -158.888 Base-Backbone interact. energy: 0.663 local terms energy: -152.211925 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -566.911000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.911000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.100339 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.166 local terms energy: -153.186725 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -532.052757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.052757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.416995 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -152.175 Base-Backbone interact. energy: 0.070 local terms energy: -124.017524 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -495.653540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.653540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.792341 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -143.842 Base-Backbone interact. energy: 1.717 local terms energy: -123.987971 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -500.646350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.646350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.822784 (E_RNA) where: Base-Base interactions energy: -377.850 where: short stacking energy: -139.215 Base-Backbone interact. energy: 1.804 local terms energy: -127.776328 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -413.854189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.854189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.721257 (E_RNA) where: Base-Base interactions energy: -308.596 where: short stacking energy: -104.653 Base-Backbone interact. energy: 0.825 local terms energy: -107.950799 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -605.409078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.409078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587655 (E_RNA) where: Base-Base interactions energy: -447.445 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.001 local terms energy: -158.141368 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.952 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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -601.828264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.828264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.850273 (E_RNA) where: Base-Base interactions energy: -443.490 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.002 local terms energy: -158.358494 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.410 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: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -593.050388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.050388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.199649 (E_RNA) where: Base-Base interactions energy: -433.523 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.006 local terms energy: -159.670448 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -47.130 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -574.227813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.227813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675234 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.001 local terms energy: -145.569526 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -558.671577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176775 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.027 local terms energy: -142.252434 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -583.543601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.543601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843330 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.015 local terms energy: -154.021524 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -49.806 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: 404 Temperature: 1.200000 Total energy: -539.196016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.196016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.482373 (E_RNA) where: Base-Base interactions energy: -397.729 where: short stacking energy: -142.001 Base-Backbone interact. energy: -1.145 local terms energy: -140.608682 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -510.882205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.882205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.095234 (E_RNA) where: Base-Base interactions energy: -388.009 where: short stacking energy: -148.054 Base-Backbone interact. energy: 0.174 local terms energy: -124.260338 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -33.905 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -495.697277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.697277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.469660 (E_RNA) where: Base-Base interactions energy: -378.896 where: short stacking energy: -139.740 Base-Backbone interact. energy: 0.179 local terms energy: -117.752403 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -37.790 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: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -428.989123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.989123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.631980 (E_RNA) where: Base-Base interactions energy: -328.427 where: short stacking energy: -115.382 Base-Backbone interact. energy: 0.635 local terms energy: -114.902826 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 13.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -613.285985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.285985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.393158 (E_RNA) where: Base-Base interactions energy: -444.154 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.001 local terms energy: -169.238452 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -600.193537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.193537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.414081 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.003 local terms energy: -163.320209 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -594.178466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.178466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448471 (E_RNA) where: Base-Base interactions energy: -428.620 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.280 local terms energy: -165.548557 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -51.183 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: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -577.903428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.214642 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.001 local terms energy: -148.735798 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -574.221871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.221871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.287295 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -159.088 Base-Backbone interact. energy: 0.220 local terms energy: -153.161453 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -565.852543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.852543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.063709 (E_RNA) where: Base-Base interactions energy: -418.188 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.042 local terms energy: -147.834271 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -49.556 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: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -532.670801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.670801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.399991 (E_RNA) where: Base-Base interactions energy: -404.815 where: short stacking energy: -139.167 Base-Backbone interact. energy: 0.043 local terms energy: -129.628525 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -523.360186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.360186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.216762 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -143.098 Base-Backbone interact. energy: 0.094 local terms energy: -137.488563 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -484.632063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.632063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.074004 (E_RNA) where: Base-Base interactions energy: -354.322 where: short stacking energy: -138.320 Base-Backbone interact. energy: 2.688 local terms energy: -136.073761 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -436.012435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.012435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.482985 (E_RNA) where: Base-Base interactions energy: -313.277 where: short stacking energy: -111.387 Base-Backbone interact. energy: 0.906 local terms energy: -130.112118 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 6.471 (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: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -605.018072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.018072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175590 (E_RNA) where: Base-Base interactions energy: -444.978 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.007 local terms energy: -160.190364 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.248 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: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -609.151211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.151211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.205609 (E_RNA) where: Base-Base interactions energy: -445.069 where: short stacking energy: -162.752 Base-Backbone interact. energy: 0.512 local terms energy: -164.648296 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -48.358 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: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -596.939277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.939277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078184 (E_RNA) where: Base-Base interactions energy: -430.527 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.051 local terms energy: -166.500222 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -586.319191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.319191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.376313 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.067 local terms energy: -147.552368 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -585.737057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.737057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.118533 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.002 local terms energy: -145.812987 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -567.637997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.637997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314704 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.290 local terms energy: -145.089876 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.677 (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: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -545.228939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.577333 (E_RNA) where: Base-Base interactions energy: -415.665 where: short stacking energy: -150.329 Base-Backbone interact. energy: -1.573 local terms energy: -128.338856 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -41.573 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: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -518.787488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.787488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693837 (E_RNA) where: Base-Base interactions energy: -381.543 where: short stacking energy: -146.338 Base-Backbone interact. energy: 0.911 local terms energy: -142.062137 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -468.010000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.010000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.943700 (E_RNA) where: Base-Base interactions energy: -356.567 where: short stacking energy: -133.374 Base-Backbone interact. energy: 1.416 local terms energy: -116.792460 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -462.196555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.196555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.247263 (E_RNA) where: Base-Base interactions energy: -340.150 where: short stacking energy: -122.211 Base-Backbone interact. energy: -0.735 local terms energy: -126.498298 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -599.698044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.698044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.953366 (E_RNA) where: Base-Base interactions energy: -444.658 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.003 local terms energy: -155.292711 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -596.442578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.442578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.639294 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.001 local terms energy: -163.629015 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -599.237653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.237653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.440255 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.002 local terms energy: -166.537667 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -49.494 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -598.540046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.724284 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.575 local terms energy: -160.089545 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -572.674766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.674766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.665807 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.000 local terms energy: -145.844992 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -568.050224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.050224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.487289 (E_RNA) where: Base-Base interactions energy: -420.006 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.002 local terms energy: -148.479342 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.950 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: 407 Temperature: 1.200000 Total energy: -535.571065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.571065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.879252 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -145.906 Base-Backbone interact. energy: 4.020 local terms energy: -133.251063 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -38.974 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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -503.393200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.393200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.177861 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -136.711 Base-Backbone interact. energy: 0.207 local terms energy: -124.076849 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -37.079 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: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -474.077752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.077752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.840553 (E_RNA) where: Base-Base interactions energy: -349.840 where: short stacking energy: -124.051 Base-Backbone interact. energy: 0.737 local terms energy: -129.737746 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -456.860164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.860164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.579454 (E_RNA) where: Base-Base interactions energy: -338.148 where: short stacking energy: -127.575 Base-Backbone interact. energy: -0.705 local terms energy: -121.855059 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -611.039983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.039983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.057707 (E_RNA) where: Base-Base interactions energy: -448.222 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.041 local terms energy: -162.794157 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -599.699726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.699726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.956907 (E_RNA) where: Base-Base interactions energy: -446.858 where: short stacking energy: -169.914 Base-Backbone interact. energy: -0.005 local terms energy: -153.171759 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -596.169851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.169851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636149 (E_RNA) where: Base-Base interactions energy: -438.591 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.000 local terms energy: -158.044979 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -584.098446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.098446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.491076 (E_RNA) where: Base-Base interactions energy: -429.141 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.007 local terms energy: -155.342926 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -577.228145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.436468 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.001 local terms energy: -154.237481 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -568.155116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.155116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.688767 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.001 local terms energy: -148.356027 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -49.305 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: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -533.712489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.712489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.737975 (E_RNA) where: Base-Base interactions energy: -398.487 where: short stacking energy: -144.773 Base-Backbone interact. energy: 0.810 local terms energy: -137.061691 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -517.173314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.173314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.061325 (E_RNA) where: Base-Base interactions energy: -385.650 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.369 local terms energy: -132.042525 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.888 (S_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: 408 Temperature: 1.300000 Total energy: -472.839762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.839762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.315748 (E_RNA) where: Base-Base interactions energy: -354.270 where: short stacking energy: -127.448 Base-Backbone interact. energy: -0.426 local terms energy: -123.801076 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -450.911214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.911214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.036729 (E_RNA) where: Base-Base interactions energy: -347.515 where: short stacking energy: -128.834 Base-Backbone interact. energy: 1.866 local terms energy: -108.387880 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 3.126 (S_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: 409 Temperature: 0.900000 Total energy: -610.051833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.051833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.131006 (E_RNA) where: Base-Base interactions energy: -443.701 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.001 local terms energy: -166.429784 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -51.594 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: 409 Temperature: 0.950000 Total energy: -595.916695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.916695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.162847 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.001 local terms energy: -162.266355 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -51.764 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: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -588.471144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001204 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.075 local terms energy: -159.537648 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -589.112562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.365929 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -167.513 Base-Backbone interact. energy: 1.749 local terms energy: -157.917485 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -48.659 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: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -575.545066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.545066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.873724 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.001 local terms energy: -156.092460 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -557.064130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.064130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.119643 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -151.959 Base-Backbone interact. energy: 1.480 local terms energy: -138.509227 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -560.424521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.424521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.792138 (E_RNA) where: Base-Base interactions energy: -411.909 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.001 local terms energy: -148.882341 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -44.815 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: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -522.028791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.028791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.922525 (E_RNA) where: Base-Base interactions energy: -385.779 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.977 local terms energy: -136.166285 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -468.526955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.526955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.433184 (E_RNA) where: Base-Base interactions energy: -352.458 where: short stacking energy: -121.290 Base-Backbone interact. energy: -0.757 local terms energy: -119.293565 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -462.553532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.553532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.380519 (E_RNA) where: Base-Base interactions energy: -343.617 where: short stacking energy: -119.636 Base-Backbone interact. energy: -0.481 local terms energy: -121.282259 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 2.827 (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: 410 Temperature: 0.900000 Total energy: -607.415075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.415075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526704 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.002 local terms energy: -163.674819 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -51.463 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -602.251077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.759987 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.000 local terms energy: -166.468487 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -600.560379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.560379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.214775 (E_RNA) where: Base-Base interactions energy: -438.419 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.004 local terms energy: -162.792252 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -49.392 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: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -579.197693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.197693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.475347 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.001 local terms energy: -152.106788 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -583.609532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.609532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.218354 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.002 local terms energy: -159.928790 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -539.471466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.471466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.061908 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -146.969 Base-Backbone interact. energy: 0.919 local terms energy: -136.986235 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -38.361 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: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -547.903127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.903127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.938694 (E_RNA) where: Base-Base interactions energy: -404.632 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.171 local terms energy: -143.135175 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -515.443813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.443813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.173753 (E_RNA) where: Base-Base interactions energy: -385.842 where: short stacking energy: -139.363 Base-Backbone interact. energy: 1.390 local terms energy: -133.722243 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -479.521715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.521715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.371705 (E_RNA) where: Base-Base interactions energy: -366.124 where: short stacking energy: -134.833 Base-Backbone interact. energy: 0.658 local terms energy: -116.905680 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -470.028498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.028498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.278252 (E_RNA) where: Base-Base interactions energy: -343.849 where: short stacking energy: -122.054 Base-Backbone interact. energy: -0.619 local terms energy: -128.810225 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -605.696731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.696731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.090289 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.001 local terms energy: -163.213037 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -607.672074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.672074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.797632 (E_RNA) where: Base-Base interactions energy: -442.906 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.000 local terms energy: -164.891493 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -51.011 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -593.052207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.052207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.251393 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -167.312 Base-Backbone interact. energy: -0.000 local terms energy: -161.734709 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -588.447412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.447412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877180 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.001 local terms energy: -160.510828 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -588.336384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.336384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.561558 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.001 local terms energy: -162.454525 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.687 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: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -550.029124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.029124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.373945 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -148.715 Base-Backbone interact. energy: 3.072 local terms energy: -142.249775 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -40.501 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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -566.456918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.456918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986017 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.002 local terms energy: -145.685853 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -515.207314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.207314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.243040 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -148.349 Base-Backbone interact. energy: 0.930 local terms energy: -135.800976 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.112 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -482.373594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.373594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.961016 (E_RNA) where: Base-Base interactions energy: -364.015 where: short stacking energy: -129.746 Base-Backbone interact. energy: 2.859 local terms energy: -122.804047 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -477.394491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.394491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.654836 (E_RNA) where: Base-Base interactions energy: -363.199 where: short stacking energy: -143.467 Base-Backbone interact. energy: -0.192 local terms energy: -116.819837 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -610.712659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.712659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.782747 (E_RNA) where: Base-Base interactions energy: -449.690 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.002 local terms energy: -161.090641 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.437 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -591.826915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.169417 (E_RNA) where: Base-Base interactions energy: -432.282 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.001 local terms energy: -159.886139 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -602.398388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.609924 (E_RNA) where: Base-Base interactions energy: -434.378 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.000 local terms energy: -168.232244 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.541 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: 412 Temperature: 1.050000 Total energy: -582.928550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.928550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013611 (E_RNA) where: Base-Base interactions energy: -427.993 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.280 local terms energy: -154.740514 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -47.211 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: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -580.393504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.393504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.962817 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.001 local terms energy: -159.150694 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.137 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: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -542.726318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.726318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.740705 (E_RNA) where: Base-Base interactions energy: -406.406 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.484 local terms energy: -136.851078 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -571.856491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.856491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.140550 (E_RNA) where: Base-Base interactions energy: -425.957 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.007 local terms energy: -146.175835 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -48.168 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: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -500.813274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.813274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.562802 (E_RNA) where: Base-Base interactions energy: -363.174 where: short stacking energy: -136.026 Base-Backbone interact. energy: 1.224 local terms energy: -143.327284 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -486.372436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.372436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.523836 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -142.564 Base-Backbone interact. energy: 0.304 local terms energy: -117.074833 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -463.829356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.829356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.552747 (E_RNA) where: Base-Base interactions energy: -344.939 where: short stacking energy: -122.527 Base-Backbone interact. energy: -0.109 local terms energy: -122.504820 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 3.723 (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: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -603.118025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.118025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319188 (E_RNA) where: Base-Base interactions energy: -445.364 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.411 local terms energy: -157.544493 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -605.644470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.644470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.740262 (E_RNA) where: Base-Base interactions energy: -438.969 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.001 local terms energy: -166.770629 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.942 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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -587.890691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.890691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.000015 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.047 local terms energy: -159.883960 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.423 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: 413 Temperature: 1.050000 Total energy: -591.375600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425544 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.001 local terms energy: -154.848315 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -572.583237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.583237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.947808 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.124 local terms energy: -154.059113 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -49.668 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: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -572.827510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.827510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.872370 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.045 local terms energy: -147.651989 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -522.592349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.592349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.151878 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -148.550 Base-Backbone interact. energy: 1.031 local terms energy: -125.330487 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -516.250720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.250720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.094561 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -147.628 Base-Backbone interact. energy: 2.267 local terms energy: -130.869543 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -479.770308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.770308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.251648 (E_RNA) where: Base-Base interactions energy: -368.584 where: short stacking energy: -134.439 Base-Backbone interact. energy: 0.224 local terms energy: -115.891091 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -494.660784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.660784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.604653 (E_RNA) where: Base-Base interactions energy: -372.416 where: short stacking energy: -136.828 Base-Backbone interact. energy: 0.082 local terms energy: -124.270701 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -611.053204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.053204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.213161 (E_RNA) where: Base-Base interactions energy: -446.459 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.000 local terms energy: -164.753318 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -48.330 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: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -596.173973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508120 (E_RNA) where: Base-Base interactions energy: -432.938 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.001 local terms energy: -163.569509 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -593.249656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.249656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.905816 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.000 local terms energy: -160.241053 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -49.467 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -594.117142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.117142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289112 (E_RNA) where: Base-Base interactions energy: -438.591 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.006 local terms energy: -156.330322 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -580.490315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.490315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.081533 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.002 local terms energy: -156.135386 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -570.280002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.280002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.698058 (E_RNA) where: Base-Base interactions energy: -423.951 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.172 local terms energy: -146.574626 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -534.841891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.841891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.933908 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.264 local terms energy: -142.736468 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -512.200947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.200947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.682538 (E_RNA) where: Base-Base interactions energy: -382.425 where: short stacking energy: -141.172 Base-Backbone interact. energy: 2.836 local terms energy: -139.093748 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 6.482 (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: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -492.687571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.687571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.185488 (E_RNA) where: Base-Base interactions energy: -359.958 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.316 local terms energy: -139.411084 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -486.709164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.709164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.677739 (E_RNA) where: Base-Base interactions energy: -362.674 where: short stacking energy: -132.075 Base-Backbone interact. energy: -0.193 local terms energy: -124.810220 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -614.897845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.897845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.327990 (E_RNA) where: Base-Base interactions energy: -444.145 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.000 local terms energy: -171.182803 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -49.497 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: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -600.366119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.366119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.413352 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.280 local terms energy: -163.783008 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -610.609978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.609978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.744473 (E_RNA) where: Base-Base interactions energy: -442.338 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.000 local terms energy: -168.405915 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -599.000066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.000066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238597 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.006 local terms energy: -162.082337 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -582.106681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.106681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.610608 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.041 local terms energy: -155.755581 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.172 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: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -544.342372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.342372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.952882 (E_RNA) where: Base-Base interactions energy: -403.500 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.453 local terms energy: -141.000009 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -573.510864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.510864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.571079 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -152.785 Base-Backbone interact. energy: 0.167 local terms energy: -149.473070 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -48.142 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -503.422101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.422101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.801019 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.744 local terms energy: -140.072995 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -519.807292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.807292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.132766 (E_RNA) where: Base-Base interactions energy: -379.050 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.445 local terms energy: -142.507292 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -485.130127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.130127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.673316 (E_RNA) where: Base-Base interactions energy: -361.862 where: short stacking energy: -129.438 Base-Backbone interact. energy: 5.340 local terms energy: -129.151528 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -36.247 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -607.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.582825 (E_RNA) where: Base-Base interactions energy: -447.085 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.000 local terms energy: -160.497374 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -599.400069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.400069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.461632 (E_RNA) where: Base-Base interactions energy: -435.885 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.001 local terms energy: -163.575246 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -601.753562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.753562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.331325 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.001 local terms energy: -166.312898 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -605.237420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.316621 (E_RNA) where: Base-Base interactions energy: -442.533 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.000 local terms energy: -163.376766 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -576.994299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.268183 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.001 local terms energy: -147.716637 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -532.054739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.054739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.156316 (E_RNA) where: Base-Base interactions energy: -406.322 where: short stacking energy: -149.744 Base-Backbone interact. energy: -0.422 local terms energy: -127.411826 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -564.065564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.065564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242192 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.000 local terms energy: -155.463469 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -506.372193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.372193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.562035 (E_RNA) where: Base-Base interactions energy: -380.737 where: short stacking energy: -143.904 Base-Backbone interact. energy: 0.497 local terms energy: -130.322914 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -510.892430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.892430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.041971 (E_RNA) where: Base-Base interactions energy: -388.656 where: short stacking energy: -141.455 Base-Backbone interact. energy: -0.009 local terms energy: -125.648517 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -486.299587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.299587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.317373 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.808 local terms energy: -113.451770 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -608.815873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.815873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.250088 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.001 local terms energy: -162.805008 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -603.386913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.386913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.817708 (E_RNA) where: Base-Base interactions energy: -443.498 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.002 local terms energy: -160.318446 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -47.301 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -601.063356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.305212 (E_RNA) where: Base-Base interactions energy: -437.968 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.000 local terms energy: -164.750438 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -601.210117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.210117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485645 (E_RNA) where: Base-Base interactions energy: -445.132 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.127 local terms energy: -156.227605 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -50.254 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -584.777061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.777061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.464620 (E_RNA) where: Base-Base interactions energy: -425.135 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.412 local terms energy: -160.202191 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -51.584 Dist. restrs. and SS energy: 0.688 (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: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -572.959545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.959545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.178996 (E_RNA) where: Base-Base interactions energy: -417.902 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.291 local terms energy: -154.986089 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -535.586425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.586425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.104785 (E_RNA) where: Base-Base interactions energy: -404.648 where: short stacking energy: -150.543 Base-Backbone interact. energy: 2.039 local terms energy: -133.495465 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -38.433 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: 417 Temperature: 1.250000 Total energy: -499.453383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.453383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.161868 (E_RNA) where: Base-Base interactions energy: -371.475 where: short stacking energy: -133.630 Base-Backbone interact. energy: -0.228 local terms energy: -130.458545 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -37.753 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: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -501.222331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.222331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.706107 (E_RNA) where: Base-Base interactions energy: -369.439 where: short stacking energy: -134.397 Base-Backbone interact. energy: 0.492 local terms energy: -134.759029 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -493.916792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.916792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.227212 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -135.732 Base-Backbone interact. energy: -0.013 local terms energy: -124.916298 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -608.396660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.396660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.467690 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.239 local terms energy: -162.667003 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -600.727143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.727143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.098569 (E_RNA) where: Base-Base interactions energy: -436.619 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.000 local terms energy: -164.479167 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -51.560 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -590.081482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.245729 (E_RNA) where: Base-Base interactions energy: -444.275 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.293 local terms energy: -145.677939 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -577.484970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.484970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.823849 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.002 local terms energy: -158.091342 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -588.358278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.358278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.560819 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.002 local terms energy: -164.586344 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -49.675 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: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -573.637256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.637256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.069486 (E_RNA) where: Base-Base interactions energy: -421.679 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.018 local terms energy: -152.371839 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -47.886 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -525.536705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.536705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.375552 (E_RNA) where: Base-Base interactions energy: -387.807 where: short stacking energy: -140.589 Base-Backbone interact. energy: 1.417 local terms energy: -139.985583 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -501.907708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.907708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.205301 (E_RNA) where: Base-Base interactions energy: -380.542 where: short stacking energy: -133.822 Base-Backbone interact. energy: 0.307 local terms energy: -122.369354 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -496.015973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.015973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.489927 (E_RNA) where: Base-Base interactions energy: -374.298 where: short stacking energy: -131.979 Base-Backbone interact. energy: 0.785 local terms energy: -123.976794 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -483.997587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.997587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.461382 (E_RNA) where: Base-Base interactions energy: -361.444 where: short stacking energy: -137.267 Base-Backbone interact. energy: -0.885 local terms energy: -127.131579 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 5.464 (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: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -610.037391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.037391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.216977 (E_RNA) where: Base-Base interactions energy: -443.550 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.041 local terms energy: -166.625510 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -51.468 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -606.776472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.776472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.035156 (E_RNA) where: Base-Base interactions energy: -447.061 where: short stacking energy: -176.060 Base-Backbone interact. energy: -0.001 local terms energy: -159.973164 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.267 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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -608.735411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.735411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970390 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.314 local terms energy: -165.498144 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -588.184167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.184167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475961 (E_RNA) where: Base-Base interactions energy: -435.092 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.361 local terms energy: -153.022670 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -50.647 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -575.386438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.386438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829926 (E_RNA) where: Base-Base interactions energy: -423.494 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.119 local terms energy: -152.216577 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -549.958602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.958602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.994390 (E_RNA) where: Base-Base interactions energy: -418.376 where: short stacking energy: -145.757 Base-Backbone interact. energy: 5.276 local terms energy: -137.895132 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -557.489495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.489495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.043763 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.708 local terms energy: -147.040549 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -49.007 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: 419 Temperature: 1.250000 Total energy: -507.094200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.094200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.599541 (E_RNA) where: Base-Base interactions energy: -387.446 where: short stacking energy: -141.768 Base-Backbone interact. energy: -0.371 local terms energy: -119.782164 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -37.553 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: 419 Temperature: 1.300000 Total energy: -495.661174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.661174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.914197 (E_RNA) where: Base-Base interactions energy: -377.956 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.471 local terms energy: -121.453447 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -489.067989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.067989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.192671 (E_RNA) where: Base-Base interactions energy: -361.916 where: short stacking energy: -128.177 Base-Backbone interact. energy: -0.027 local terms energy: -132.249091 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -607.497807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.497807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.631147 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.000 local terms energy: -167.311445 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.045 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -601.454741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.454741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.570600 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.001 local terms energy: -162.480069 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -601.809293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.444027 (E_RNA) where: Base-Base interactions energy: -437.069 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.000 local terms energy: -165.374819 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -602.539225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.539225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.701868 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.001 local terms energy: -162.703599 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.111 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: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -585.271057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.271057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.600230 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -157.659 Base-Backbone interact. energy: 0.327 local terms energy: -155.868350 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -533.907425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.907425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.477552 (E_RNA) where: Base-Base interactions energy: -403.195 where: short stacking energy: -145.908 Base-Backbone interact. energy: -1.151 local terms energy: -130.131925 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -39.717 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -569.054118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.054118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533691 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.411 local terms energy: -143.409642 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -498.361048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.361048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.293321 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -138.425 Base-Backbone interact. energy: -1.287 local terms energy: -126.996728 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -491.603504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.603504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.449182 (E_RNA) where: Base-Base interactions energy: -370.270 where: short stacking energy: -135.828 Base-Backbone interact. energy: -0.837 local terms energy: -123.832046 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -497.444437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.444437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.290891 (E_RNA) where: Base-Base interactions energy: -362.422 where: short stacking energy: -130.270 Base-Backbone interact. energy: -0.969 local terms energy: -135.900494 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -611.203461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.203461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.285751 (E_RNA) where: Base-Base interactions energy: -446.182 where: short stacking energy: -176.763 Base-Backbone interact. energy: -0.004 local terms energy: -165.100282 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -602.594762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876320 (E_RNA) where: Base-Base interactions energy: -442.294 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.001 local terms energy: -160.581698 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -48.549 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: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -596.651189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.984476 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.123 local terms energy: -167.628219 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -600.579021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.768640 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.000 local terms energy: -164.354138 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -574.448851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.448851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.529874 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.280 local terms energy: -143.767313 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.542 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: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -575.779871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.779871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.945836 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.001 local terms energy: -159.355580 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -532.979524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.655805 (E_RNA) where: Base-Base interactions energy: -395.592 where: short stacking energy: -144.823 Base-Backbone interact. energy: -0.001 local terms energy: -139.062607 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -505.133095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.133095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.801166 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -136.841 Base-Backbone interact. energy: 1.201 local terms energy: -120.756978 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -497.372438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.372438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.538141 (E_RNA) where: Base-Base interactions energy: -362.705 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.609 local terms energy: -136.223464 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -480.758183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.758183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.208074 (E_RNA) where: Base-Base interactions energy: -359.031 where: short stacking energy: -125.742 Base-Backbone interact. energy: -0.111 local terms energy: -125.066897 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 3.450 (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: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -616.866530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.866530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.141316 (E_RNA) where: Base-Base interactions energy: -448.790 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.000 local terms energy: -168.351367 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -48.697 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: 422 Temperature: 0.950000 Total energy: -595.968006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.088715 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.001 local terms energy: -159.148071 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -601.197306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.197306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.426693 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.280 local terms energy: -159.941494 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -47.830 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: 422 Temperature: 1.050000 Total energy: -599.244410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.244410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.308223 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.394 local terms energy: -160.765770 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.094 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: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -568.895244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.895244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.216699 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.006 local terms energy: -144.056396 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -576.761619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.761619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.262111 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.002 local terms energy: -153.731628 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -507.646207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.646207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.322354 (E_RNA) where: Base-Base interactions energy: -381.717 where: short stacking energy: -139.511 Base-Backbone interact. energy: 2.915 local terms energy: -130.524171 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -514.466807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.466807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.315830 (E_RNA) where: Base-Base interactions energy: -401.730 where: short stacking energy: -146.723 Base-Backbone interact. energy: 4.647 local terms energy: -118.232390 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -504.328809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.328809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.723116 (E_RNA) where: Base-Base interactions energy: -374.954 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.690 local terms energy: -134.280535 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -465.618415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.618415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.030689 (E_RNA) where: Base-Base interactions energy: -349.651 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.199 local terms energy: -121.180968 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -606.979812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.979812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.276502 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.002 local terms energy: -162.215001 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -602.702594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.702594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139988 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.001 local terms energy: -167.153120 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -599.562248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.562248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.632688 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.000 local terms energy: -166.883337 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -51.682 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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -572.396636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.396636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.697947 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.000 local terms energy: -153.741414 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -47.291 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: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -588.418432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.516876 (E_RNA) where: Base-Base interactions energy: -438.767 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.000 local terms energy: -149.749511 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -515.741977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.741977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.392145 (E_RNA) where: Base-Base interactions energy: -380.215 where: short stacking energy: -132.775 Base-Backbone interact. energy: -0.919 local terms energy: -137.730472 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -564.185322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.185322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.735616 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.006 local terms energy: -147.460613 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -519.742895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.742895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.475566 (E_RNA) where: Base-Base interactions energy: -384.232 where: short stacking energy: -137.443 Base-Backbone interact. energy: 1.259 local terms energy: -137.502373 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -492.589999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.589999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.720987 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -144.134 Base-Backbone interact. energy: 0.832 local terms energy: -108.408412 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -478.352483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.352483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.622670 (E_RNA) where: Base-Base interactions energy: -348.267 where: short stacking energy: -130.874 Base-Backbone interact. energy: -1.485 local terms energy: -131.870839 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -615.219240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.219240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.431940 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.042 local terms energy: -170.686910 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -599.310411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.310411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.749889 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.005 local terms energy: -163.176347 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -577.239110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.581218 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.002 local terms energy: -154.737253 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -590.547168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.547168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.682134 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.001 local terms energy: -156.700061 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -582.175026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.175026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504439 (E_RNA) where: Base-Base interactions energy: -427.353 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.002 local terms energy: -155.149360 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -519.486441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.486441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.409323 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.578 local terms energy: -124.767305 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -509.541377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.541377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.695871 (E_RNA) where: Base-Base interactions energy: -380.519 where: short stacking energy: -138.301 Base-Backbone interact. energy: 0.987 local terms energy: -132.164256 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -557.289023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.289023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.740277 (E_RNA) where: Base-Base interactions energy: -415.451 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.002 local terms energy: -142.287983 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -47.829 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -497.464860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.464860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.532701 (E_RNA) where: Base-Base interactions energy: -374.318 where: short stacking energy: -137.300 Base-Backbone interact. energy: 0.062 local terms energy: -132.277293 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -506.348932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.348932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.126045 (E_RNA) where: Base-Base interactions energy: -377.679 where: short stacking energy: -135.578 Base-Backbone interact. energy: 1.335 local terms energy: -131.782059 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -613.573091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.573091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.739698 (E_RNA) where: Base-Base interactions energy: -449.957 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.001 local terms energy: -163.782123 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -605.274925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.274925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477943 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.005 local terms energy: -158.481197 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -602.190125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.190125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.321787 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.006 local terms energy: -169.301654 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.357 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -595.293069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.293069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771267 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.002 local terms energy: -151.856938 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -51.926 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: 425 Temperature: 1.100000 Total energy: -583.011649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.011649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.289874 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.007 local terms energy: -158.613670 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -529.751487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.751487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.445665 (E_RNA) where: Base-Base interactions energy: -394.317 where: short stacking energy: -144.018 Base-Backbone interact. energy: -0.877 local terms energy: -136.229103 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -533.363947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.363947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.206309 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -150.015 Base-Backbone interact. energy: 0.977 local terms energy: -132.374792 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -549.810925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.810925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.224192 (E_RNA) where: Base-Base interactions energy: -412.916 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.001 local terms energy: -138.176619 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -497.080444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.080444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.942065 (E_RNA) where: Base-Base interactions energy: -370.006 where: short stacking energy: -129.179 Base-Backbone interact. energy: -0.934 local terms energy: -127.001230 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -499.237131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.237131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.818883 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -136.143 Base-Backbone interact. energy: 2.429 local terms energy: -123.273916 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -37.837 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -603.000097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.000097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.453225 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.000 local terms energy: -173.212221 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -596.203554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.203554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.576915 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.002 local terms energy: -156.796605 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -594.832225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.832225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054280 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.002 local terms energy: -162.358100 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -50.158 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -594.914688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.136796 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.159 local terms energy: -163.417362 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -528.755690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.755690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.408455 (E_RNA) where: Base-Base interactions energy: -403.446 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.323 local terms energy: -127.363428 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -576.423066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.423066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.696165 (E_RNA) where: Base-Base interactions energy: -424.979 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.033 local terms energy: -151.684802 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.287 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -570.849186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.849186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024215 (E_RNA) where: Base-Base interactions energy: -417.816 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.001 local terms energy: -153.761324 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -527.703262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.703262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.879516 (E_RNA) where: Base-Base interactions energy: -388.893 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.220 local terms energy: -141.766105 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -492.639971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.639971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.166072 (E_RNA) where: Base-Base interactions energy: -372.666 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.067 local terms energy: -122.432876 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 2.526 (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: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -480.448504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.448504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.083145 (E_RNA) where: Base-Base interactions energy: -355.253 where: short stacking energy: -131.032 Base-Backbone interact. energy: -0.082 local terms energy: -126.747634 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -609.201926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.201926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.469834 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.042 local terms energy: -165.983114 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.963 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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -600.154941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.154941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.337291 (E_RNA) where: Base-Base interactions energy: -437.525 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.001 local terms energy: -162.811331 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -593.518820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881660 (E_RNA) where: Base-Base interactions energy: -441.297 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.002 local terms energy: -152.582540 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -593.560876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.864196 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.002 local terms energy: -159.634088 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -518.108772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.108772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.902806 (E_RNA) where: Base-Base interactions energy: -379.665 where: short stacking energy: -142.750 Base-Backbone interact. energy: 0.694 local terms energy: -146.058462 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -568.682392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.682392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.966633 (E_RNA) where: Base-Base interactions energy: -419.218 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.028 local terms energy: -150.593405 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -574.761841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.761841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.009387 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.029 local terms energy: -150.554049 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -49.233 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: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -524.669495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.669495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.454405 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -138.620 Base-Backbone interact. energy: -1.696 local terms energy: -137.613021 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -39.450 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -484.893481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.893481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.255194 (E_RNA) where: Base-Base interactions energy: -355.615 where: short stacking energy: -131.758 Base-Backbone interact. energy: -0.693 local terms energy: -130.946746 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -477.721094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.721094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.007493 (E_RNA) where: Base-Base interactions energy: -371.475 where: short stacking energy: -131.566 Base-Backbone interact. energy: 1.056 local terms energy: -107.588473 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -30.435 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: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -607.553386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.553386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.774409 (E_RNA) where: Base-Base interactions energy: -440.440 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.001 local terms energy: -167.332970 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -49.404 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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -608.514132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.514132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.849903 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.001 local terms energy: -166.637812 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.310 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: 428 Temperature: 1.000000 Total energy: -590.374922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.374922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.703642 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.220 local terms energy: -156.456493 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -585.595404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.595404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.687330 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.285 local terms energy: -155.112929 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -47.638 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -576.874920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.874920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041794 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.249 local terms energy: -148.302172 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -519.698272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.698272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.941026 (E_RNA) where: Base-Base interactions energy: -388.625 where: short stacking energy: -142.786 Base-Backbone interact. energy: 0.009 local terms energy: -133.021495 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -527.331352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.331352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.129820 (E_RNA) where: Base-Base interactions energy: -395.312 where: short stacking energy: -141.926 Base-Backbone interact. energy: 8.151 local terms energy: -140.968449 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -575.167368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.167368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.813510 (E_RNA) where: Base-Base interactions energy: -421.330 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.001 local terms energy: -154.482528 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -489.115860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.115860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.418601 (E_RNA) where: Base-Base interactions energy: -369.457 where: short stacking energy: -132.550 Base-Backbone interact. energy: -0.726 local terms energy: -120.410129 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -473.003614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.003614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.441822 (E_RNA) where: Base-Base interactions energy: -352.943 where: short stacking energy: -128.619 Base-Backbone interact. energy: 1.590 local terms energy: -129.089554 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 7.438 (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: 429 Temperature: 0.900000 Total energy: -608.285120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.285120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.461876 (E_RNA) where: Base-Base interactions energy: -450.319 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.002 local terms energy: -158.141124 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -48.565 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -605.837038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.837038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.122638 (E_RNA) where: Base-Base interactions energy: -441.299 where: short stacking energy: -165.736 Base-Backbone interact. energy: -0.123 local terms energy: -164.700636 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -593.144774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.144774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.212094 (E_RNA) where: Base-Base interactions energy: -442.610 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.002 local terms energy: -152.881394 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -588.143066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.143066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.190166 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.002 local terms energy: -157.411102 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.626 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: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -588.195491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.195491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507571 (E_RNA) where: Base-Base interactions energy: -424.834 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.045 local terms energy: -163.627831 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -527.225362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.225362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.974729 (E_RNA) where: Base-Base interactions energy: -383.817 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.154 local terms energy: -144.003537 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -528.050424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.050424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.338648 (E_RNA) where: Base-Base interactions energy: -389.863 where: short stacking energy: -143.805 Base-Backbone interact. energy: -0.170 local terms energy: -140.432935 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -557.974834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.974834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.083788 (E_RNA) where: Base-Base interactions energy: -415.798 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.002 local terms energy: -142.283768 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -50.113 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: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -474.110715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.110715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.604951 (E_RNA) where: Base-Base interactions energy: -368.447 where: short stacking energy: -126.367 Base-Backbone interact. energy: 2.657 local terms energy: -112.007319 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -479.829921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.829921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.716957 (E_RNA) where: Base-Base interactions energy: -356.846 where: short stacking energy: -131.645 Base-Backbone interact. energy: 2.064 local terms energy: -128.934929 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -611.380579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.380579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.423425 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.158 local terms energy: -166.205787 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -51.112 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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -601.758227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.758227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240240 (E_RNA) where: Base-Base interactions energy: -450.974 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.002 local terms energy: -151.264845 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.779 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: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -585.304179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.783013 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.003 local terms energy: -157.356048 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -588.820950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.820950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.242903 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.011 local terms energy: -166.512017 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -568.668640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.668640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.133841 (E_RNA) where: Base-Base interactions energy: -417.944 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.231 local terms energy: -151.867676 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -520.217832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.217832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.160387 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -146.206 Base-Backbone interact. energy: -0.302 local terms energy: -132.808491 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -574.175274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.119961 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.447 local terms energy: -157.469364 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -511.580398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.580398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.034302 (E_RNA) where: Base-Base interactions energy: -385.650 where: short stacking energy: -136.944 Base-Backbone interact. energy: 1.089 local terms energy: -129.164529 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -483.807731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.807731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.593723 (E_RNA) where: Base-Base interactions energy: -354.205 where: short stacking energy: -125.709 Base-Backbone interact. energy: -0.164 local terms energy: -133.302671 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -472.907204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.907204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.079277 (E_RNA) where: Base-Base interactions energy: -345.518 where: short stacking energy: -120.486 Base-Backbone interact. energy: -0.562 local terms energy: -132.999462 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -608.855943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.855943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.011770 (E_RNA) where: Base-Base interactions energy: -446.135 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.125 local terms energy: -162.751364 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -599.028901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.028901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.151679 (E_RNA) where: Base-Base interactions energy: -440.125 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.156 local terms energy: -158.870676 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.168 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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -585.186643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.186643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.492771 (E_RNA) where: Base-Base interactions energy: -436.423 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.042 local terms energy: -149.544440 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -585.455924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.455924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830797 (E_RNA) where: Base-Base interactions energy: -428.763 where: short stacking energy: -164.179 Base-Backbone interact. energy: -0.360 local terms energy: -156.708106 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -581.918770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.918770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.461903 (E_RNA) where: Base-Base interactions energy: -433.962 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.470 local terms energy: -149.201283 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -567.980422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.980422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.218592 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.006 local terms energy: -152.062305 where: bonds (distance) C4'-P energy: -30.974 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -46.840 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -518.054144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.054144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.205367 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -140.338 Base-Backbone interact. energy: -0.292 local terms energy: -131.575666 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -509.616270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.616270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.388396 (E_RNA) where: Base-Base interactions energy: -386.330 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.623 local terms energy: -126.043398 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -472.635926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.635926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.680887 (E_RNA) where: Base-Base interactions energy: -345.567 where: short stacking energy: -128.696 Base-Backbone interact. energy: 2.151 local terms energy: -133.323602 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -492.240246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.240246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.947050 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -128.282 Base-Backbone interact. energy: -1.010 local terms energy: -132.525713 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -609.282572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.282572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.688969 (E_RNA) where: Base-Base interactions energy: -443.848 where: short stacking energy: -173.246 Base-Backbone interact. energy: -0.001 local terms energy: -165.840361 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -612.793739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.793739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.924760 (E_RNA) where: Base-Base interactions energy: -447.301 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.248 local terms energy: -165.375783 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -593.555057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.555057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729027 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.575 local terms energy: -158.991334 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -589.670582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.885659 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.001 local terms energy: -154.456546 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.787 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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -587.204885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.204885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.529490 (E_RNA) where: Base-Base interactions energy: -428.905 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.005 local terms energy: -158.618618 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.943 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -579.660889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.660889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.157077 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.122 local terms energy: -158.588594 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -528.317144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.317144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.346853 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -150.869 Base-Backbone interact. energy: 0.841 local terms energy: -136.584775 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -510.074167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.074167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.675726 (E_RNA) where: Base-Base interactions energy: -388.686 where: short stacking energy: -138.169 Base-Backbone interact. energy: 2.222 local terms energy: -125.211030 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 1.602 (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: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -485.629013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.629013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.155960 (E_RNA) where: Base-Base interactions energy: -372.430 where: short stacking energy: -137.949 Base-Backbone interact. energy: -0.847 local terms energy: -117.878900 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 5.527 (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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -445.325331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.325331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.794371 (E_RNA) where: Base-Base interactions energy: -332.358 where: short stacking energy: -122.537 Base-Backbone interact. energy: -0.051 local terms energy: -115.628889 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -606.211441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.211441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.746531 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.006 local terms energy: -170.601168 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -50.348 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: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -602.690323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.690323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.786570 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.002 local terms energy: -159.094268 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -47.577 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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -596.502751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.709476 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.001 local terms energy: -155.922022 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -594.827887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.827887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.525705 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.156 local terms energy: -160.875237 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -585.133749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.133749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.312138 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.042 local terms energy: -160.018100 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -567.982500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.247424 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.000 local terms energy: -151.950580 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -507.606924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.606924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.512738 (E_RNA) where: Base-Base interactions energy: -373.646 where: short stacking energy: -127.325 Base-Backbone interact. energy: -0.513 local terms energy: -134.669933 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.906 (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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -526.332227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.332227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.053505 (E_RNA) where: Base-Base interactions energy: -387.664 where: short stacking energy: -136.452 Base-Backbone interact. energy: 1.667 local terms energy: -141.056353 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -513.791597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.791597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.696255 (E_RNA) where: Base-Base interactions energy: -385.741 where: short stacking energy: -136.437 Base-Backbone interact. energy: 1.181 local terms energy: -130.136406 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -457.963357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.963357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.694613 (E_RNA) where: Base-Base interactions energy: -324.184 where: short stacking energy: -118.028 Base-Backbone interact. energy: -0.202 local terms energy: -136.308772 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.803879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.803879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.194020 (E_RNA) where: Base-Base interactions energy: -446.197 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.001 local terms energy: -159.018923 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -597.894641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.894641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.244762 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.238 local terms energy: -161.058804 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -615.320128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.320128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.621599 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -174.762 Base-Backbone interact. energy: -0.575 local terms energy: -171.633153 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -591.191522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.191522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.472443 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.279 local terms energy: -159.659765 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -47.844 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: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -583.816324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.816324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.074813 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.001 local terms energy: -154.149432 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -581.460786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.460786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.735513 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.587 local terms energy: -161.165403 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -521.857984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.857984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.484731 (E_RNA) where: Base-Base interactions energy: -379.646 where: short stacking energy: -132.619 Base-Backbone interact. energy: -0.869 local terms energy: -142.678967 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -494.537691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.537691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.238523 (E_RNA) where: Base-Base interactions energy: -370.136 where: short stacking energy: -128.735 Base-Backbone interact. energy: 1.201 local terms energy: -126.303781 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -40.766 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: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -506.974788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.974788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.467843 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.199 local terms energy: -128.053790 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -444.735132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.735132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.855442 (E_RNA) where: Base-Base interactions energy: -335.469 where: short stacking energy: -116.376 Base-Backbone interact. energy: 2.370 local terms energy: -116.756539 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -611.357871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.357871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.480979 (E_RNA) where: Base-Base interactions energy: -447.762 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.043 local terms energy: -163.675335 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.677 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -599.318242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.318242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.619423 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.128 local terms energy: -166.835092 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -51.481 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -595.210342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.245180 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.002 local terms energy: -157.725801 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -589.127236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.395647 (E_RNA) where: Base-Base interactions energy: -438.007 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.001 local terms energy: -151.946646 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -574.668690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.668690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.009376 (E_RNA) where: Base-Base interactions energy: -427.355 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.076 local terms energy: -148.611867 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -578.567454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.567454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082671 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.291 local terms energy: -148.354736 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -525.817797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.817797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.411499 (E_RNA) where: Base-Base interactions energy: -384.720 where: short stacking energy: -140.769 Base-Backbone interact. energy: -0.818 local terms energy: -142.276188 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -499.612844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.612844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.310933 (E_RNA) where: Base-Base interactions energy: -371.756 where: short stacking energy: -136.277 Base-Backbone interact. energy: 4.118 local terms energy: -135.685899 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -506.100645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.100645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.902829 (E_RNA) where: Base-Base interactions energy: -373.010 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.600 local terms energy: -136.292754 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -445.845151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.845151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.740658 (E_RNA) where: Base-Base interactions energy: -330.898 where: short stacking energy: -120.735 Base-Backbone interact. energy: -0.162 local terms energy: -117.680843 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -28.791 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -614.717842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.717842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.007324 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.289 local terms energy: -171.579483 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -605.250298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.250298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.318024 (E_RNA) where: Base-Base interactions energy: -437.092 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.014 local terms energy: -168.212193 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -49.698 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: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -599.813171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.813171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.370591 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.000 local terms energy: -166.139030 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -597.600376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.600376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.769667 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.002 local terms energy: -163.104101 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -50.268 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: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -569.059151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.059151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.269196 (E_RNA) where: Base-Base interactions energy: -419.699 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.298 local terms energy: -149.272642 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -565.190257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.190257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.854293 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -158.213 Base-Backbone interact. energy: 1.044 local terms energy: -147.261876 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -511.297946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.297946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.274985 (E_RNA) where: Base-Base interactions energy: -379.725 where: short stacking energy: -137.847 Base-Backbone interact. energy: 1.849 local terms energy: -135.565471 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -512.514858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.514858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271144 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -144.177 Base-Backbone interact. energy: 0.058 local terms energy: -124.221093 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -448.425142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.425142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.260144 (E_RNA) where: Base-Base interactions energy: -336.538 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.324 local terms energy: -116.398788 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -491.563814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.727499 (E_RNA) where: Base-Base interactions energy: -372.433 where: short stacking energy: -133.078 Base-Backbone interact. energy: -0.393 local terms energy: -120.959820 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -612.464627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.464627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.542916 (E_RNA) where: Base-Base interactions energy: -444.825 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.001 local terms energy: -167.716547 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -608.822862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.822862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.077846 (E_RNA) where: Base-Base interactions energy: -437.671 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.001 local terms energy: -171.406374 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -597.795105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.795105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.044834 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -173.368 Base-Backbone interact. energy: -0.002 local terms energy: -155.694905 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -586.989835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.989835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.047796 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.243 local terms energy: -153.950811 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -594.814455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.814455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.945107 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.013 local terms energy: -166.184875 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.837 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: 437 Temperature: 1.150000 Total energy: -577.229332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.229332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.499683 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -163.361 Base-Backbone interact. energy: 2.584 local terms energy: -150.106703 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -540.079571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.079571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.822646 (E_RNA) where: Base-Base interactions energy: -389.783 where: short stacking energy: -147.969 Base-Backbone interact. energy: -1.108 local terms energy: -149.931569 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -521.129107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.129107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.375603 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -137.819 Base-Backbone interact. energy: -1.839 local terms energy: -140.035582 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -455.173956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.173956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.083066 (E_RNA) where: Base-Base interactions energy: -340.203 where: short stacking energy: -128.179 Base-Backbone interact. energy: 0.938 local terms energy: -122.818469 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -485.199201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.199201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.893856 (E_RNA) where: Base-Base interactions energy: -354.215 where: short stacking energy: -125.791 Base-Backbone interact. energy: 1.059 local terms energy: -138.519440 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -608.876259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.876259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.276578 (E_RNA) where: Base-Base interactions energy: -439.703 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.000 local terms energy: -169.573241 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -603.413408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.413408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.564078 (E_RNA) where: Base-Base interactions energy: -440.995 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.122 local terms energy: -162.447021 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -594.607478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.607478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.113252 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.044 local terms energy: -160.099781 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -51.597 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: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -590.581680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.581680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231226 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.196442 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -49.499 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: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -580.417967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.417967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502294 (E_RNA) where: Base-Base interactions energy: -431.191 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.123 local terms energy: -153.584929 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.396 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -581.096260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.096260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558625 (E_RNA) where: Base-Base interactions energy: -427.690 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.003 local terms energy: -153.865865 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -52.911 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: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -526.119029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.119029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.300062 (E_RNA) where: Base-Base interactions energy: -393.119 where: short stacking energy: -148.852 Base-Backbone interact. energy: 2.016 local terms energy: -136.196855 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 1.181 (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: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -516.319161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.319161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.077086 (E_RNA) where: Base-Base interactions energy: -391.585 where: short stacking energy: -145.432 Base-Backbone interact. energy: 1.848 local terms energy: -127.340046 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -37.785 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -502.023597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.023597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.906920 (E_RNA) where: Base-Base interactions energy: -373.658 where: short stacking energy: -140.312 Base-Backbone interact. energy: 0.649 local terms energy: -134.644824 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -437.946486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.946486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.823141 (E_RNA) where: Base-Base interactions energy: -322.767 where: short stacking energy: -121.204 Base-Backbone interact. energy: -1.116 local terms energy: -120.940470 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -615.737761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.737761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.857471 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.216 local terms energy: -177.083059 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -595.303685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.303685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556397 (E_RNA) where: Base-Base interactions energy: -435.517 where: short stacking energy: -163.772 Base-Backbone interact. energy: -0.246 local terms energy: -159.794127 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -48.360 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: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -597.593501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.843180 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.290 local terms energy: -159.995840 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -585.995697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.120409 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.127 local terms energy: -152.589713 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -573.675361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.675361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.835314 (E_RNA) where: Base-Base interactions energy: -435.273 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.000 local terms energy: -142.239764 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -579.628069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.628069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041010 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.001 local terms energy: -157.465785 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -521.257028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.257028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.083894 (E_RNA) where: Base-Base interactions energy: -389.824 where: short stacking energy: -142.067 Base-Backbone interact. energy: -0.413 local terms energy: -134.114497 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -502.544791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.544791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.493841 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.551 local terms energy: -126.386895 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -501.999340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.999340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.080703 (E_RNA) where: Base-Base interactions energy: -380.938 where: short stacking energy: -142.981 Base-Backbone interact. energy: 4.669 local terms energy: -130.811641 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 5.081 (S_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: 439 Temperature: 1.350000 Total energy: -401.328686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.328686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.232366 (E_RNA) where: Base-Base interactions energy: -293.674 where: short stacking energy: -98.887 Base-Backbone interact. energy: 1.682 local terms energy: -121.239681 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 11.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -600.568381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.957666 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.062 local terms energy: -166.279731 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -605.095853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.095853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.349766 (E_RNA) where: Base-Base interactions energy: -432.282 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.279 local terms energy: -172.788542 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -595.067518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.067518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.232755 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.156 local terms energy: -163.839811 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -51.541 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: 440 Temperature: 1.050000 Total energy: -585.590676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.590676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193707 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.001 local terms energy: -159.956817 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -51.563 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: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -573.695244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.695244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.210577 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.002 local terms energy: -145.643803 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -569.180847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.076015 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.004 local terms energy: -146.613774 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.133 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: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -515.485591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.829061 (E_RNA) where: Base-Base interactions energy: -382.565 where: short stacking energy: -135.216 Base-Backbone interact. energy: 0.585 local terms energy: -134.993615 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -523.541453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.541453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.237424 (E_RNA) where: Base-Base interactions energy: -391.658 where: short stacking energy: -144.160 Base-Backbone interact. energy: 0.651 local terms energy: -136.678307 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -517.947639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.947639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.681766 (E_RNA) where: Base-Base interactions energy: -372.796 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.151 local terms energy: -146.735024 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -410.763212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.763212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.330664 (E_RNA) where: Base-Base interactions energy: -312.061 where: short stacking energy: -115.120 Base-Backbone interact. energy: -2.006 local terms energy: -104.263511 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 7.567 (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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -607.283493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.283493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479769 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.009 local terms energy: -167.073116 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -49.462 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: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -610.753291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.753291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.959828 (E_RNA) where: Base-Base interactions energy: -446.740 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.001 local terms energy: -164.219287 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -597.850767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.850767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.085362 (E_RNA) where: Base-Base interactions energy: -440.849 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.001 local terms energy: -157.235722 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -583.594984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.966987 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.003 local terms energy: -150.147216 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -591.643222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.643222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894680 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -162.519 Base-Backbone interact. energy: 0.416 local terms energy: -156.631548 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -574.632134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.632134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.153326 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.002 local terms energy: -149.826057 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -46.237 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: 441 Temperature: 1.200000 Total energy: -537.577292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.577292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.404179 (E_RNA) where: Base-Base interactions energy: -392.891 where: short stacking energy: -147.118 Base-Backbone interact. energy: 0.345 local terms energy: -147.026100 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -513.343546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.343546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191756 (E_RNA) where: Base-Base interactions energy: -380.724 where: short stacking energy: -139.352 Base-Backbone interact. energy: -0.203 local terms energy: -135.336650 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -521.087880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.087880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098032 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -143.530 Base-Backbone interact. energy: -1.077 local terms energy: -124.632917 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -444.444599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.444599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.726198 (E_RNA) where: Base-Base interactions energy: -318.370 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.423 local terms energy: -131.933533 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 6.282 (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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -611.912188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.912188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.028666 (E_RNA) where: Base-Base interactions energy: -445.287 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.001 local terms energy: -166.740325 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.791 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -601.878597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.878597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.359084 (E_RNA) where: Base-Base interactions energy: -435.945 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.001 local terms energy: -166.412329 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -591.250753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.250753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507609 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.114 local terms energy: -165.223648 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -584.370542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.370542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.595876 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.574 local terms energy: -149.893140 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.357 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: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -583.356911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.356911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.470140 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.001 local terms energy: -152.839414 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -571.620892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.620892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734108 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.167 local terms energy: -147.702376 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -520.161548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.161548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.188991 (E_RNA) where: Base-Base interactions energy: -383.398 where: short stacking energy: -139.081 Base-Backbone interact. energy: 0.640 local terms energy: -141.474705 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -536.655048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.655048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.083134 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -147.488 Base-Backbone interact. energy: -1.078 local terms energy: -133.112397 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -518.415269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.415269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.395991 (E_RNA) where: Base-Base interactions energy: -386.630 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.067 local terms energy: -134.698768 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -435.966292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.966292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.924314 (E_RNA) where: Base-Base interactions energy: -324.685 where: short stacking energy: -114.263 Base-Backbone interact. energy: -0.211 local terms energy: -115.028248 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -605.291519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.291519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.438099 (E_RNA) where: Base-Base interactions energy: -441.201 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.158 local terms energy: -164.079160 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -49.442 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: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -591.662233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.662233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807969 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.122 local terms energy: -162.592522 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -589.099666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.249059 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.156 local terms energy: -157.788814 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -583.582138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.582138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.983998 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.000 local terms energy: -158.611979 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.718 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: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -589.704260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.704260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826618 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.002 local terms energy: -155.546729 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -571.944538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.944538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700772 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.005 local terms energy: -150.503363 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -50.273 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: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -516.643752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.643752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.948557 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -143.423 Base-Backbone interact. energy: 0.187 local terms energy: -131.183908 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -540.159588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.159588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.903244 (E_RNA) where: Base-Base interactions energy: -402.954 where: short stacking energy: -147.094 Base-Backbone interact. energy: 1.509 local terms energy: -142.601277 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -527.814575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.814575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.203083 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -143.680 Base-Backbone interact. energy: 2.513 local terms energy: -128.916828 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.389 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: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -397.184391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.184391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.442768 (E_RNA) where: Base-Base interactions energy: -310.746 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.210 local terms energy: -95.487376 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -24.772 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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -597.586367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.828853 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.501 local terms energy: -158.153663 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -602.775142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.775142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220415 (E_RNA) where: Base-Base interactions energy: -440.128 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.003 local terms energy: -163.089149 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -596.349649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.461882 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.002 local terms energy: -160.133800 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -47.885 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -590.601257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.601257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184830 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.413 local terms energy: -163.841957 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.334 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: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -591.609062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.609062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.915143 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.000 local terms energy: -149.916777 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -585.023512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.023512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.182084 (E_RNA) where: Base-Base interactions energy: -419.584 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.001 local terms energy: -165.597181 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.362 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -522.699655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.699655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.827793 (E_RNA) where: Base-Base interactions energy: -377.507 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.083 local terms energy: -146.238472 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -514.634171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.634171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.596703 (E_RNA) where: Base-Base interactions energy: -388.031 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.183 local terms energy: -132.092800 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 4.963 (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: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -518.819521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.819521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.432407 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -138.593 Base-Backbone interact. energy: -0.799 local terms energy: -130.549730 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -39.538 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -406.653313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.653313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.936873 (E_RNA) where: Base-Base interactions energy: -310.445 where: short stacking energy: -109.787 Base-Backbone interact. energy: 3.032 local terms energy: -105.524209 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -598.828706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.828706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.212202 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.001 local terms energy: -159.349925 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -601.782808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.782808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.133887 (E_RNA) where: Base-Base interactions energy: -444.687 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.043 local terms energy: -157.404027 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.216 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -603.714013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.714013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.989563 (E_RNA) where: Base-Base interactions energy: -441.126 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.041 local terms energy: -162.822032 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -590.564447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.766764 (E_RNA) where: Base-Base interactions energy: -429.669 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.003 local terms energy: -161.094364 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -50.075 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -576.054674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216720 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.004 local terms energy: -157.374041 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -579.985909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.151882 (E_RNA) where: Base-Base interactions energy: -423.608 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.000 local terms energy: -156.543384 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -48.358 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: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -518.231073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.231073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.312165 (E_RNA) where: Base-Base interactions energy: -388.276 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.170 local terms energy: -130.871427 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -520.130545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.130545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.851442 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -147.023 Base-Backbone interact. energy: 0.146 local terms energy: -127.174711 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -528.390692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.390692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.715205 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -144.364 Base-Backbone interact. energy: -0.322 local terms energy: -132.564983 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -41.347 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: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -422.416687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.416687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.056054 (E_RNA) where: Base-Base interactions energy: -310.827 where: short stacking energy: -111.894 Base-Backbone interact. energy: -0.769 local terms energy: -117.620144 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -606.649966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.649966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.764816 (E_RNA) where: Base-Base interactions energy: -447.758 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.002 local terms energy: -159.004886 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -602.043945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.043945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542335 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.001 local terms energy: -171.472888 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -50.901 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: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -593.734729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.734729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.971777 (E_RNA) where: Base-Base interactions energy: -441.226 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.003 local terms energy: -152.742943 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -589.783939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.783939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.288884 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.239 local terms energy: -160.026305 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -583.989750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.989750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.325874 (E_RNA) where: Base-Base interactions energy: -438.989 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.083 local terms energy: -145.253924 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -576.179435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.179435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.744814 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.001 local terms energy: -155.737826 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -516.054349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.054349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.171229 (E_RNA) where: Base-Base interactions energy: -379.429 where: short stacking energy: -142.310 Base-Backbone interact. energy: -1.428 local terms energy: -138.314638 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -37.869 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -510.805966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.805966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.556077 (E_RNA) where: Base-Base interactions energy: -383.650 where: short stacking energy: -140.096 Base-Backbone interact. energy: 1.078 local terms energy: -131.780615 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.797 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -526.475087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.475087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.731993 (E_RNA) where: Base-Base interactions energy: -389.773 where: short stacking energy: -140.676 Base-Backbone interact. energy: 0.038 local terms energy: -136.996858 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -40.184 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: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -417.545637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.545637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.711732 (E_RNA) where: Base-Base interactions energy: -322.996 where: short stacking energy: -115.719 Base-Backbone interact. energy: -1.002 local terms energy: -106.486278 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 12.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -607.912423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.912423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.203313 (E_RNA) where: Base-Base interactions energy: -442.949 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.001 local terms energy: -165.253119 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -50.502 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: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -603.432395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.621320 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.000 local terms energy: -172.733643 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -51.081 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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -597.478066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.478066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.922494 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.156 local terms energy: -167.529371 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -587.031534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201101 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.002 local terms energy: -150.795827 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -574.877318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.877318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.273419 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.042 local terms energy: -147.431348 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -47.214 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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -584.360040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.360040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.725813 (E_RNA) where: Base-Base interactions energy: -433.195 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.045 local terms energy: -151.486247 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -522.227275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.790256 (E_RNA) where: Base-Base interactions energy: -386.290 where: short stacking energy: -141.018 Base-Backbone interact. energy: 1.114 local terms energy: -137.613783 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -37.816 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: 447 Temperature: 1.250000 Total energy: -531.910534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.910534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.660198 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -143.122 Base-Backbone interact. energy: 2.717 local terms energy: -140.747520 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -505.181498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.181498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.124975 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.378 local terms energy: -120.878375 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -404.555604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.555604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.988629 (E_RNA) where: Base-Base interactions energy: -306.626 where: short stacking energy: -113.740 Base-Backbone interact. energy: -1.212 local terms energy: -106.893497 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -29.546 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -620.375444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.375444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.448316 (E_RNA) where: Base-Base interactions energy: -451.204 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.122 local terms energy: -169.121429 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -53.050 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: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -598.239416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.239416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.934378 (E_RNA) where: Base-Base interactions energy: -437.259 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.003 local terms energy: -162.592104 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -595.591008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996420 (E_RNA) where: Base-Base interactions energy: -435.337 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.001 local terms energy: -160.658503 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -49.643 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: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -594.703473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.847390 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.001 local terms energy: -161.009960 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.881 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: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -591.334897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.334897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.543583 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.000 local terms energy: -160.095029 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -51.438 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -578.026472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.026472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.716773 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -162.522 Base-Backbone interact. energy: 0.819 local terms energy: -146.901803 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -529.057626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.057626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.868189 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -153.660 Base-Backbone interact. energy: 0.052 local terms energy: -137.626015 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -506.590787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.590787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.695602 (E_RNA) where: Base-Base interactions energy: -388.421 where: short stacking energy: -141.632 Base-Backbone interact. energy: -1.061 local terms energy: -120.214304 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -494.032356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.032356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.092659 (E_RNA) where: Base-Base interactions energy: -367.114 where: short stacking energy: -131.430 Base-Backbone interact. energy: 2.285 local terms energy: -130.264195 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -403.715239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.715239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.183016 (E_RNA) where: Base-Base interactions energy: -311.039 where: short stacking energy: -113.049 Base-Backbone interact. energy: 5.186 local terms energy: -112.603590 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 14.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -615.594056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.594056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.635276 (E_RNA) where: Base-Base interactions energy: -447.133 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.000 local terms energy: -168.501954 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -49.541 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: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -599.347162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.347162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437963 (E_RNA) where: Base-Base interactions energy: -442.244 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.041 local terms energy: -157.440589 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -601.740652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.973110 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.246 local terms energy: -157.357698 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -592.940192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.114733 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.003 local terms energy: -158.914934 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -584.027083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.027083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.285303 (E_RNA) where: Base-Base interactions energy: -421.107 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.001 local terms energy: -163.176766 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -558.340741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.340741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.923772 (E_RNA) where: Base-Base interactions energy: -421.785 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.284 local terms energy: -138.381249 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -528.054997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.054997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.711268 (E_RNA) where: Base-Base interactions energy: -398.992 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.102 local terms energy: -129.702003 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -506.736096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.736096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.510667 (E_RNA) where: Base-Base interactions energy: -384.642 where: short stacking energy: -139.608 Base-Backbone interact. energy: 0.195 local terms energy: -124.063782 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -506.401038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.401038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.085245 (E_RNA) where: Base-Base interactions energy: -386.190 where: short stacking energy: -139.767 Base-Backbone interact. energy: -0.123 local terms energy: -121.772174 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -399.816060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.816060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.548936 (E_RNA) where: Base-Base interactions energy: -291.962 where: short stacking energy: -101.258 Base-Backbone interact. energy: 0.442 local terms energy: -116.205840 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -609.575766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.575766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.011471 (E_RNA) where: Base-Base interactions energy: -444.768 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.575 local terms energy: -164.669167 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -595.244346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.244346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.479458 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.469 local terms energy: -165.427746 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -599.231901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.642828 (E_RNA) where: Base-Base interactions energy: -432.021 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.413 local terms energy: -167.208658 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -49.344 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -594.456446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957948 (E_RNA) where: Base-Base interactions energy: -431.047 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.018 local terms energy: -163.892957 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -49.865 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: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -569.285240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.285240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.528155 (E_RNA) where: Base-Base interactions energy: -423.015 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.002 local terms energy: -146.510771 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -554.651785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.651785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.105155 (E_RNA) where: Base-Base interactions energy: -409.426 where: short stacking energy: -149.940 Base-Backbone interact. energy: -0.002 local terms energy: -145.676847 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -530.276561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.276561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.962488 (E_RNA) where: Base-Base interactions energy: -388.484 where: short stacking energy: -140.534 Base-Backbone interact. energy: 1.484 local terms energy: -144.962813 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 1.686 (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: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -520.794823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.794823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.575831 (E_RNA) where: Base-Base interactions energy: -386.409 where: short stacking energy: -144.793 Base-Backbone interact. energy: -1.172 local terms energy: -135.994282 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -504.145728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.145728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.275285 (E_RNA) where: Base-Base interactions energy: -378.221 where: short stacking energy: -143.495 Base-Backbone interact. energy: 1.658 local terms energy: -129.712733 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -396.440579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.440579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.872760 (E_RNA) where: Base-Base interactions energy: -299.275 where: short stacking energy: -112.532 Base-Backbone interact. energy: -0.515 local terms energy: -107.082634 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.135313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.227022 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.001 local terms energy: -167.886993 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -49.658 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: 5 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -597.134781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.134781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.456603 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.575 local terms energy: -157.119947 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -594.516470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.353244 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.002 local terms energy: -161.991680 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -591.552351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.552351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950604 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.001 local terms energy: -157.555795 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.962 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -563.181074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.181074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568713 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.731 local terms energy: -140.893993 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -569.921927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.921927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448810 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.004 local terms energy: -152.620894 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.592 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -534.447090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.447090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.864422 (E_RNA) where: Base-Base interactions energy: -404.552 where: short stacking energy: -145.804 Base-Backbone interact. energy: 0.045 local terms energy: -130.357607 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -43.113 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: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -517.947803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.947803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.501742 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.296 local terms energy: -132.899110 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -496.475820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.475820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.603310 (E_RNA) where: Base-Base interactions energy: -366.627 where: short stacking energy: -133.545 Base-Backbone interact. energy: 0.181 local terms energy: -135.157778 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -388.983800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.983800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.583512 (E_RNA) where: Base-Base interactions energy: -289.541 where: short stacking energy: -100.255 Base-Backbone interact. energy: 1.318 local terms energy: -112.360949 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -602.760158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.760158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.854532 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.156 local terms energy: -160.316044 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -48.918 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: 452 Temperature: 0.950000 Total energy: -599.669792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.052512 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.005 local terms energy: -159.323507 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -592.688519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.978281 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.230 local terms energy: -151.647575 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -587.584691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.584691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838065 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.042 local terms energy: -154.392634 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -581.370762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784577 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.293 local terms energy: -159.320955 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.348 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -559.112567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.112567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.687633 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.042 local terms energy: -133.999586 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -527.361271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.361271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.791088 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -143.403 Base-Backbone interact. energy: 0.731 local terms energy: -136.735378 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -527.168479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.168479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.072440 (E_RNA) where: Base-Base interactions energy: -396.082 where: short stacking energy: -139.977 Base-Backbone interact. energy: 0.060 local terms energy: -132.050943 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -510.186980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.186980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.645374 (E_RNA) where: Base-Base interactions energy: -388.981 where: short stacking energy: -140.811 Base-Backbone interact. energy: -0.256 local terms energy: -122.407765 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -37.704 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -414.707779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.707779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.009642 (E_RNA) where: Base-Base interactions energy: -314.260 where: short stacking energy: -117.451 Base-Backbone interact. energy: -0.022 local terms energy: -110.728108 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 10.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -602.753061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.775455 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.003 local terms energy: -165.106109 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -48.878 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -599.897648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016614 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.001 local terms energy: -154.938861 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -592.398502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.398502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530051 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.005 local terms energy: -160.848920 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.689 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: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -582.816554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.816554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.065671 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -163.543 Base-Backbone interact. energy: -0.191 local terms energy: -155.182645 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -587.297194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.297194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.461602 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.002 local terms energy: -160.516453 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -528.339656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.339656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.219881 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -146.323 Base-Backbone interact. energy: 4.084 local terms energy: -140.343231 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -36.673 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: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -552.035353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.035353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.545620 (E_RNA) where: Base-Base interactions energy: -413.347 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.012 local terms energy: -140.123747 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -500.167871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.167871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.523598 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -137.065 Base-Backbone interact. energy: 2.073 local terms energy: -130.034957 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -512.192156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.192156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.823331 (E_RNA) where: Base-Base interactions energy: -374.899 where: short stacking energy: -137.616 Base-Backbone interact. energy: -0.356 local terms energy: -137.568724 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -40.229 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: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -393.422640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.422640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.804690 (E_RNA) where: Base-Base interactions energy: -290.784 where: short stacking energy: -96.506 Base-Backbone interact. energy: 0.139 local terms energy: -110.159770 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -605.465001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.465001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.539197 (E_RNA) where: Base-Base interactions energy: -445.444 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.042 local terms energy: -160.053191 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -584.060437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.447722 (E_RNA) where: Base-Base interactions energy: -422.801 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.001 local terms energy: -161.645745 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -586.858343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.939558 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -164.853 Base-Backbone interact. energy: 0.229 local terms energy: -147.944102 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -580.836621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.836621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.153749 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.001 local terms energy: -155.553039 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -574.494710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.706430 (E_RNA) where: Base-Base interactions energy: -431.029 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.281 local terms energy: -143.396502 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.780 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: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -536.403522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.403522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.776108 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -144.785 Base-Backbone interact. energy: 0.253 local terms energy: -142.096519 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -579.250676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.250676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402425 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.014 local terms energy: -147.320446 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -49.359 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -501.950324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.950324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950261 (E_RNA) where: Base-Base interactions energy: -375.328 where: short stacking energy: -137.820 Base-Backbone interact. energy: 1.231 local terms energy: -129.853020 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -532.284125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.465070 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -146.374 Base-Backbone interact. energy: 0.733 local terms energy: -140.512354 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -396.082892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.082892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.344869 (E_RNA) where: Base-Base interactions energy: -298.767 where: short stacking energy: -109.899 Base-Backbone interact. energy: -0.938 local terms energy: -111.639905 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -25.791 Dist. restrs. and SS energy: 15.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -609.259598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.259598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.395331 (E_RNA) where: Base-Base interactions energy: -440.786 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.074 local terms energy: -168.534630 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -595.762240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.762240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399275 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.000 local terms energy: -163.807962 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -579.637159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.637159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.906393 (E_RNA) where: Base-Base interactions energy: -438.047 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.009 local terms energy: -141.850225 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -589.451156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.451156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.550821 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.156 local terms energy: -153.260493 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -46.902 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: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -571.289854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.289854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.610902 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.003 local terms energy: -144.998773 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -573.922498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.237886 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.002 local terms energy: -149.937227 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.994 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: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -522.727158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.727158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.856775 (E_RNA) where: Base-Base interactions energy: -388.646 where: short stacking energy: -141.007 Base-Backbone interact. energy: -0.457 local terms energy: -134.753446 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -525.277453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.277453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.836629 (E_RNA) where: Base-Base interactions energy: -384.698 where: short stacking energy: -142.819 Base-Backbone interact. energy: -0.002 local terms energy: -144.137239 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -484.946131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.946131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.658166 (E_RNA) where: Base-Base interactions energy: -362.663 where: short stacking energy: -134.435 Base-Backbone interact. energy: -0.355 local terms energy: -124.639995 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -398.545631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.545631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.900659 (E_RNA) where: Base-Base interactions energy: -314.385 where: short stacking energy: -114.380 Base-Backbone interact. energy: 1.222 local terms energy: -99.737452 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 14.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -608.564078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.564078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.868699 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.083 local terms energy: -174.583550 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -598.711566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.711566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.052816 (E_RNA) where: Base-Base interactions energy: -432.188 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.576 local terms energy: -166.288859 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -582.946778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.946778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124604 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.124 local terms energy: -149.600939 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -47.766 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: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -589.916404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.916404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.246221 (E_RNA) where: Base-Base interactions energy: -428.434 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.003 local terms energy: -161.809519 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -592.349173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.349173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.710832 (E_RNA) where: Base-Base interactions energy: -435.465 where: short stacking energy: -166.894 Base-Backbone interact. energy: -0.008 local terms energy: -157.238279 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -51.030 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: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -573.772727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.772727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951102 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.002 local terms energy: -145.878530 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -521.891263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.891263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.750342 (E_RNA) where: Base-Base interactions energy: -397.924 where: short stacking energy: -140.562 Base-Backbone interact. energy: -0.563 local terms energy: -125.620658 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -518.581254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.581254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.249123 (E_RNA) where: Base-Base interactions energy: -388.118 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.087 local terms energy: -132.043911 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -496.300443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.300443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.506981 (E_RNA) where: Base-Base interactions energy: -380.948 where: short stacking energy: -134.269 Base-Backbone interact. energy: 1.990 local terms energy: -118.548985 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -420.707862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.707862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.105483 (E_RNA) where: Base-Base interactions energy: -317.529 where: short stacking energy: -124.461 Base-Backbone interact. energy: 2.082 local terms energy: -117.658306 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 12.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -606.444674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.444674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.650040 (E_RNA) where: Base-Base interactions energy: -440.239 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.003 local terms energy: -169.102730 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.695 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -590.305380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.305380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.376968 (E_RNA) where: Base-Base interactions energy: -438.273 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.001 local terms energy: -152.103076 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -592.729488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.729488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.415317 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.002 local terms energy: -159.555611 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -594.278849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.278849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.480268 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.041 local terms energy: -159.208576 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -51.967 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -575.977851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.977851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.305753 (E_RNA) where: Base-Base interactions energy: -439.141 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.001 local terms energy: -137.164208 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -532.995554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.995554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.482363 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -142.291 Base-Backbone interact. energy: -0.302 local terms energy: -134.123895 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -561.537230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.537230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.952112 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.197 local terms energy: -143.204185 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -48.059 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: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -512.889632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.889632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.712552 (E_RNA) where: Base-Base interactions energy: -381.036 where: short stacking energy: -137.553 Base-Backbone interact. energy: -0.224 local terms energy: -132.452406 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -496.694947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.694947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.551402 (E_RNA) where: Base-Base interactions energy: -367.165 where: short stacking energy: -136.383 Base-Backbone interact. energy: 0.968 local terms energy: -133.355347 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -402.999445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.999445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.214651 (E_RNA) where: Base-Base interactions energy: -303.842 where: short stacking energy: -100.555 Base-Backbone interact. energy: 1.223 local terms energy: -113.595792 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 13.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -604.221418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.221418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.503054 (E_RNA) where: Base-Base interactions energy: -443.740 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.087 local terms energy: -160.676801 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -48.972 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: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -604.120921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.120921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.322787 (E_RNA) where: Base-Base interactions energy: -439.796 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.011 local terms energy: -164.515826 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -594.696141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.696141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.743727 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.009 local terms energy: -153.926267 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -593.507947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.507947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.761616 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.000 local terms energy: -156.958006 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -571.108741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.108741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473237 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.001 local terms energy: -141.262938 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -517.858715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.858715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.720430 (E_RNA) where: Base-Base interactions energy: -384.555 where: short stacking energy: -142.129 Base-Backbone interact. energy: 1.004 local terms energy: -135.169291 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -572.717146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.717146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904949 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.124 local terms energy: -142.408717 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -50.440 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: 458 Temperature: 1.250000 Total energy: -519.351744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.351744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.479269 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -136.461 Base-Backbone interact. energy: 0.990 local terms energy: -140.524330 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -478.057534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.057534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.150717 (E_RNA) where: Base-Base interactions energy: -359.184 where: short stacking energy: -126.110 Base-Backbone interact. energy: -0.177 local terms energy: -120.789352 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -386.086540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.086540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.725168 (E_RNA) where: Base-Base interactions energy: -293.778 where: short stacking energy: -105.270 Base-Backbone interact. energy: 0.736 local terms energy: -105.683458 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 12.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -615.858539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.858539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.974472 (E_RNA) where: Base-Base interactions energy: -453.995 where: short stacking energy: -176.098 Base-Backbone interact. energy: -0.002 local terms energy: -161.977570 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -606.882045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.882045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.172849 (E_RNA) where: Base-Base interactions energy: -441.232 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.010 local terms energy: -165.930842 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.878 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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -590.259916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.259916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056177 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.000 local terms energy: -161.467706 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -592.502939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.502939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.633021 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.043 local terms energy: -154.195721 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -46.436 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -581.609478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.609478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.093049 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.041 local terms energy: -152.172148 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -563.713415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.713415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234078 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.249 local terms energy: -151.190536 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -46.914 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: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -514.851707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.851707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.715086 (E_RNA) where: Base-Base interactions energy: -385.913 where: short stacking energy: -141.128 Base-Backbone interact. energy: 0.797 local terms energy: -131.599304 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -498.090483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.090483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.472063 (E_RNA) where: Base-Base interactions energy: -370.668 where: short stacking energy: -140.696 Base-Backbone interact. energy: 0.323 local terms energy: -131.128662 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -490.037807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.037807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.753794 (E_RNA) where: Base-Base interactions energy: -365.818 where: short stacking energy: -134.465 Base-Backbone interact. energy: -0.630 local terms energy: -125.507004 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -395.072984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.072984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.549707 (E_RNA) where: Base-Base interactions energy: -298.822 where: short stacking energy: -102.862 Base-Backbone interact. energy: 5.551 local terms energy: -112.278038 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 10.477 (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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -613.840717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.840717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.211013 (E_RNA) where: Base-Base interactions energy: -446.327 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.125 local terms energy: -167.872519 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -603.324043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.324043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.555094 (E_RNA) where: Base-Base interactions energy: -442.135 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.001 local terms energy: -161.418898 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -49.132 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: 460 Temperature: 1.000000 Total energy: -602.852701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.012509 (E_RNA) where: Base-Base interactions energy: -442.687 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.000 local terms energy: -160.325173 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -50.123 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: 460 Temperature: 1.050000 Total energy: -589.313320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.313320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643071 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.000 local terms energy: -166.189613 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -573.655071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.655071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.957341 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.016 local terms energy: -145.082607 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -577.801939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.801939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.021358 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -159.396 Base-Backbone interact. energy: 2.817 local terms energy: -149.248778 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -505.814823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.814823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.764784 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.180 local terms energy: -108.935006 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 1.950 (S_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: 460 Temperature: 1.250000 Total energy: -521.762676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.762676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.418036 (E_RNA) where: Base-Base interactions energy: -389.363 where: short stacking energy: -144.126 Base-Backbone interact. energy: 0.446 local terms energy: -134.500921 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -488.612818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.612818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.868730 (E_RNA) where: Base-Base interactions energy: -372.182 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.328 local terms energy: -119.359174 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -418.613147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.613147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.184335 (E_RNA) where: Base-Base interactions energy: -304.256 where: short stacking energy: -117.317 Base-Backbone interact. energy: -0.924 local terms energy: -128.004027 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 14.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -614.223709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.223709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262531 (E_RNA) where: Base-Base interactions energy: -444.389 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.289 local terms energy: -169.584316 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -608.023477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.023477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.175095 (E_RNA) where: Base-Base interactions energy: -446.013 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.000 local terms energy: -162.162219 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -49.401 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: 461 Temperature: 1.000000 Total energy: -589.571542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.571542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.836217 (E_RNA) where: Base-Base interactions energy: -435.708 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.713 local terms energy: -153.415151 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.427 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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -590.665018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.665018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.903611 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.042 local terms energy: -158.416719 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.150 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: 461 Temperature: 1.100000 Total energy: -577.301891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.301891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.496613 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.731 local terms energy: -143.246924 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -49.678 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: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -581.671910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.671910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.108317 (E_RNA) where: Base-Base interactions energy: -435.199 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.002 local terms energy: -146.907218 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.810 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: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -532.641716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.641716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.614661 (E_RNA) where: Base-Base interactions energy: -394.673 where: short stacking energy: -146.771 Base-Backbone interact. energy: 2.836 local terms energy: -142.777606 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -483.304058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.304058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.551357 (E_RNA) where: Base-Base interactions energy: -364.394 where: short stacking energy: -131.568 Base-Backbone interact. energy: 0.734 local terms energy: -121.891267 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -501.576633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.576633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.374591 (E_RNA) where: Base-Base interactions energy: -380.076 where: short stacking energy: -142.278 Base-Backbone interact. energy: 2.589 local terms energy: -126.958158 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -486.392516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.392516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.861557 (E_RNA) where: Base-Base interactions energy: -357.887 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.295 local terms energy: -133.679271 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -611.566405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.566405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.711530 (E_RNA) where: Base-Base interactions energy: -445.236 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.003 local terms energy: -166.471990 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -49.030 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: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -605.685260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.685260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.896751 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.000 local terms energy: -165.594622 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -48.175 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: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -595.426399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.426399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.782429 (E_RNA) where: Base-Base interactions energy: -442.082 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.239 local terms energy: -153.461674 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -575.014449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.014449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.235155 (E_RNA) where: Base-Base interactions energy: -429.263 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.006 local terms energy: -145.965658 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -584.404933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.404933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.572734 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.001 local terms energy: -159.357525 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -570.550373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.550373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.640716 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.042 local terms energy: -150.948543 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -48.024 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: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -526.066514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.066514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.841958 (E_RNA) where: Base-Base interactions energy: -400.215 where: short stacking energy: -140.490 Base-Backbone interact. energy: 1.458 local terms energy: -131.943798 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -502.406384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.406384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.753671 (E_RNA) where: Base-Base interactions energy: -371.686 where: short stacking energy: -133.483 Base-Backbone interact. energy: 0.932 local terms energy: -133.999549 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -37.371 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: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -487.060035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.060035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.804327 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -128.841 Base-Backbone interact. energy: 0.171 local terms energy: -115.774434 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -502.179929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.179929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.762306 (E_RNA) where: Base-Base interactions energy: -375.134 where: short stacking energy: -143.430 Base-Backbone interact. energy: 0.249 local terms energy: -129.877029 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -608.845239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.845239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.973430 (E_RNA) where: Base-Base interactions energy: -437.154 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.002 local terms energy: -171.816823 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -52.738 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: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -604.724120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.724120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.891446 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.000 local terms energy: -162.989701 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -49.114 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: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -595.047963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.241774 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.004 local terms energy: -160.358264 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -49.631 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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -585.775188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.775188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.017370 (E_RNA) where: Base-Base interactions energy: -431.105 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.165 local terms energy: -154.746632 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -584.536993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.536993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.591993 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.003 local terms energy: -154.937680 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -51.325 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -572.775837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.775837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781636 (E_RNA) where: Base-Base interactions energy: -427.571 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.001 local terms energy: -146.209632 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -520.333712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.333712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.903277 (E_RNA) where: Base-Base interactions energy: -391.188 where: short stacking energy: -144.561 Base-Backbone interact. energy: 0.952 local terms energy: -131.771930 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -492.598764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.598764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.328851 (E_RNA) where: Base-Base interactions energy: -373.563 where: short stacking energy: -138.605 Base-Backbone interact. energy: 3.568 local terms energy: -123.334624 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -480.362337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.362337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.028178 (E_RNA) where: Base-Base interactions energy: -351.960 where: short stacking energy: -134.841 Base-Backbone interact. energy: -0.681 local terms energy: -132.387440 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 4.666 (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: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -498.203266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.203266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.148620 (E_RNA) where: Base-Base interactions energy: -373.166 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.035 local terms energy: -129.092736 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -609.939255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.939255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.185018 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.000 local terms energy: -172.408446 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -52.337 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: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -612.391756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.391756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.612251 (E_RNA) where: Base-Base interactions energy: -442.386 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.001 local terms energy: -170.225720 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -599.666217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.666217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.083803 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.001 local terms energy: -159.570835 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -592.121204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.121204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.382083 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.001 local terms energy: -153.347572 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -592.091886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.091886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.373025 (E_RNA) where: Base-Base interactions energy: -448.184 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.002 local terms energy: -144.186914 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -574.074197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220342 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.042 local terms energy: -159.823614 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -503.913031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.913031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.077459 (E_RNA) where: Base-Base interactions energy: -377.087 where: short stacking energy: -142.793 Base-Backbone interact. energy: 0.770 local terms energy: -133.689541 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.930 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -508.562844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.562844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.782120 (E_RNA) where: Base-Base interactions energy: -385.787 where: short stacking energy: -146.649 Base-Backbone interact. energy: 0.175 local terms energy: -126.170373 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -488.041062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.041062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.536469 (E_RNA) where: Base-Base interactions energy: -366.958 where: short stacking energy: -131.550 Base-Backbone interact. energy: 4.990 local terms energy: -128.567850 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -484.889689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.889689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.903174 (E_RNA) where: Base-Base interactions energy: -360.553 where: short stacking energy: -129.173 Base-Backbone interact. energy: 2.295 local terms energy: -127.645169 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -599.038182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.038182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539688 (E_RNA) where: Base-Base interactions energy: -441.569 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.003 local terms energy: -158.384291 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -598.858118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.202866 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.000 local terms energy: -164.272116 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -48.006 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -603.979719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.979719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.110090 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.001 local terms energy: -171.034510 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -585.044408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.044408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812699 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.001 local terms energy: -153.356645 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -573.127230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.127230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421289 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.006 local terms energy: -142.934747 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -565.820974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.820974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.207566 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.001 local terms energy: -150.859400 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -502.904305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.904305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.365585 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.546 local terms energy: -120.087827 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -506.933732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.933732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.401926 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -145.477 Base-Backbone interact. energy: 0.076 local terms energy: -124.953850 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -505.698898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.698898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.269838 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -137.954 Base-Backbone interact. energy: -0.562 local terms energy: -126.409948 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -34.201 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -481.304038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.304038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.541470 (E_RNA) where: Base-Base interactions energy: -355.793 where: short stacking energy: -130.581 Base-Backbone interact. energy: 3.204 local terms energy: -130.236187 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -612.649570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.649570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.788426 (E_RNA) where: Base-Base interactions energy: -444.460 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.000 local terms energy: -168.328634 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.245 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: 466 Temperature: 0.950000 Total energy: -598.902052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.902052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.004467 (E_RNA) where: Base-Base interactions energy: -444.177 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.002 local terms energy: -154.825482 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -52.702 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -598.145952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.145952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.340893 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.007 local terms energy: -159.025751 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -591.789596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.789596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.418806 (E_RNA) where: Base-Base interactions energy: -443.987 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.041 local terms energy: -148.390888 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -576.320656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.320656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.798558 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.003 local terms energy: -153.950140 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -568.883390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.883390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.436965 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.582 local terms energy: -155.353071 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -525.323501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.421767 (E_RNA) where: Base-Base interactions energy: -375.901 where: short stacking energy: -138.761 Base-Backbone interact. energy: 0.318 local terms energy: -150.839305 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -504.879478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.879478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.693374 (E_RNA) where: Base-Base interactions energy: -362.909 where: short stacking energy: -129.850 Base-Backbone interact. energy: -0.175 local terms energy: -144.609187 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -506.551717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.551717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.038514 (E_RNA) where: Base-Base interactions energy: -376.011 where: short stacking energy: -137.778 Base-Backbone interact. energy: 0.404 local terms energy: -132.431578 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -476.217660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.217660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.933734 (E_RNA) where: Base-Base interactions energy: -358.429 where: short stacking energy: -125.592 Base-Backbone interact. energy: 0.649 local terms energy: -119.153992 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -37.916 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -607.736121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.736121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.184532 (E_RNA) where: Base-Base interactions energy: -445.618 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.001 local terms energy: -162.566164 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -613.262192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.262192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.438306 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.001 local terms energy: -170.606065 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -49.608 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: 467 Temperature: 1.000000 Total energy: -593.223246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.330519 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.000 local terms energy: -161.833983 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -52.306 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: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -587.563838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.563838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.755598 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.001 local terms energy: -157.893182 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -47.959 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -593.254509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.254509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.565742 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.001 local terms energy: -155.269803 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -48.569 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -573.465470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.465470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590734 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.001 local terms energy: -149.599438 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -46.454 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: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -493.310316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.310316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.734939 (E_RNA) where: Base-Base interactions energy: -364.255 where: short stacking energy: -132.262 Base-Backbone interact. energy: 0.919 local terms energy: -133.398642 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -515.562727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.562727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.281513 (E_RNA) where: Base-Base interactions energy: -388.469 where: short stacking energy: -140.349 Base-Backbone interact. energy: -1.532 local terms energy: -126.280675 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -37.428 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: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -483.914304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.914304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.303573 (E_RNA) where: Base-Base interactions energy: -369.028 where: short stacking energy: -134.487 Base-Backbone interact. energy: 0.772 local terms energy: -118.046924 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -36.762 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: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -502.680779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.680779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.188443 (E_RNA) where: Base-Base interactions energy: -373.247 where: short stacking energy: -131.633 Base-Backbone interact. energy: 0.315 local terms energy: -132.768437 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -606.071893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.071893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318226 (E_RNA) where: Base-Base interactions energy: -445.592 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.212 local terms energy: -160.514414 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -49.323 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: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -604.994326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.994326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.537526 (E_RNA) where: Base-Base interactions energy: -443.334 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.005 local terms energy: -162.198109 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -51.241 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: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -599.133636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.133636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.382623 (E_RNA) where: Base-Base interactions energy: -435.239 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.000 local terms energy: -164.143548 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.327 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: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -586.782049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.782049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885190 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.042 local terms energy: -156.480597 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -573.412185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.412185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856005 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.300 local terms energy: -150.744196 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -573.512114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.512114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251981 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.250 local terms energy: -150.107768 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -513.128623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.128623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.868665 (E_RNA) where: Base-Base interactions energy: -383.487 where: short stacking energy: -143.623 Base-Backbone interact. energy: 0.424 local terms energy: -130.805934 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -503.023155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.023155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.370727 (E_RNA) where: Base-Base interactions energy: -389.358 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.115 local terms energy: -115.897648 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -519.231949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.231949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.299579 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -138.043 Base-Backbone interact. energy: -0.769 local terms energy: -138.533117 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -472.016410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.016410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.989753 (E_RNA) where: Base-Base interactions energy: -349.706 where: short stacking energy: -131.808 Base-Backbone interact. energy: -0.477 local terms energy: -124.852118 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -609.460347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.460347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.710053 (E_RNA) where: Base-Base interactions energy: -439.911 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.000 local terms energy: -169.798692 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -598.703965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.703965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.852161 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.239 local terms energy: -167.769887 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -49.545 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -591.832173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.832173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.001703 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.292 local terms energy: -158.629649 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -579.215007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.215007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.633430 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.001 local terms energy: -148.611698 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -590.054799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.054799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.866382 (E_RNA) where: Base-Base interactions energy: -430.237 where: short stacking energy: -159.854 Base-Backbone interact. energy: -0.000 local terms energy: -160.728157 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -572.710683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061818 (E_RNA) where: Base-Base interactions energy: -418.667 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.157 local terms energy: -154.557079 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -509.315744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.315744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.288143 (E_RNA) where: Base-Base interactions energy: -375.794 where: short stacking energy: -142.504 Base-Backbone interact. energy: -0.366 local terms energy: -134.128511 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.972 (S_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: 469 Temperature: 1.250000 Total energy: -534.543412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.543412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.309845 (E_RNA) where: Base-Base interactions energy: -403.167 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.096 local terms energy: -132.046447 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -39.448 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -502.173178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.173178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.712021 (E_RNA) where: Base-Base interactions energy: -381.313 where: short stacking energy: -134.221 Base-Backbone interact. energy: 0.599 local terms energy: -124.239378 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -494.069164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.069164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.859328 (E_RNA) where: Base-Base interactions energy: -363.359 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.214 local terms energy: -133.286706 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -605.997682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.997682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.188429 (E_RNA) where: Base-Base interactions energy: -444.024 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.007 local terms energy: -162.156772 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -608.830384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.830384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.427504 (E_RNA) where: Base-Base interactions energy: -444.761 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.002 local terms energy: -164.664335 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -601.805202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.805202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.983451 (E_RNA) where: Base-Base interactions energy: -441.845 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.000 local terms energy: -160.137896 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -572.531620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969920 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.002 local terms energy: -145.504929 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -573.725932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.725932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.034194 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.006 local terms energy: -144.071584 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -569.984734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.984734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644945 (E_RNA) where: Base-Base interactions energy: -425.419 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.002 local terms energy: -147.150163 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -529.764409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.764409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.772215 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -148.079 Base-Backbone interact. energy: -0.561 local terms energy: -140.404176 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 1.008 (S_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: 470 Temperature: 1.250000 Total energy: -512.360252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.360252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.367004 (E_RNA) where: Base-Base interactions energy: -360.000 where: short stacking energy: -127.316 Base-Backbone interact. energy: -1.580 local terms energy: -152.787098 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 2.007 (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: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -487.084985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.084985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.974243 (E_RNA) where: Base-Base interactions energy: -363.081 where: short stacking energy: -126.467 Base-Backbone interact. energy: 0.448 local terms energy: -129.146904 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -483.342381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.342381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.622312 (E_RNA) where: Base-Base interactions energy: -361.283 where: short stacking energy: -127.115 Base-Backbone interact. energy: -1.669 local terms energy: -123.450508 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -617.054403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.054403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.479842 (E_RNA) where: Base-Base interactions energy: -447.905 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.000 local terms energy: -169.574171 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -600.176289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.176289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.416009 (E_RNA) where: Base-Base interactions energy: -445.211 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.114 local terms energy: -155.091552 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.846 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: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -592.763711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.763711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907705 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.027 local terms energy: -167.739593 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -51.878 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -586.139570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.231838 (E_RNA) where: Base-Base interactions energy: -426.712 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.124 local terms energy: -159.396804 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -49.752 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -570.608265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.608265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.882038 (E_RNA) where: Base-Base interactions energy: -418.553 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.634 local terms energy: -151.694750 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -530.836141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.836141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.802943 (E_RNA) where: Base-Base interactions energy: -401.286 where: short stacking energy: -148.050 Base-Backbone interact. energy: -1.043 local terms energy: -130.474040 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -564.798475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.055236 (E_RNA) where: Base-Base interactions energy: -416.675 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.005 local terms energy: -148.867829 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -511.752422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.752422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.673641 (E_RNA) where: Base-Base interactions energy: -365.673 where: short stacking energy: -129.057 Base-Backbone interact. energy: -1.465 local terms energy: -147.535710 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -500.150313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.150313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412503 (E_RNA) where: Base-Base interactions energy: -379.658 where: short stacking energy: -137.890 Base-Backbone interact. energy: 1.297 local terms energy: -127.869746 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -514.517589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.517589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.716436 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -146.981 Base-Backbone interact. energy: 0.899 local terms energy: -132.993209 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -610.817269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.817269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.300167 (E_RNA) where: Base-Base interactions energy: -444.066 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.003 local terms energy: -167.230874 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -602.075903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.075903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563310 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.002 local terms energy: -163.560066 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -591.615015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.615015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.584043 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.002 local terms energy: -157.308268 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.854 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: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -583.425180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.760736 (E_RNA) where: Base-Base interactions energy: -422.589 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.005 local terms energy: -161.167095 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -542.201592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.201592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.601341 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -144.168 Base-Backbone interact. energy: -0.433 local terms energy: -148.328392 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -38.357 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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -576.386422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.386422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024216 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.001 local terms energy: -153.728454 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -571.173792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.173792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.591521 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.012 local terms energy: -155.437336 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -517.916782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.916782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.937244 (E_RNA) where: Base-Base interactions energy: -374.409 where: short stacking energy: -136.705 Base-Backbone interact. energy: -0.511 local terms energy: -146.017567 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -514.756300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.756300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.835601 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -136.875 Base-Backbone interact. energy: -0.371 local terms energy: -140.068499 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -456.842598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.842598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.651617 (E_RNA) where: Base-Base interactions energy: -341.058 where: short stacking energy: -129.698 Base-Backbone interact. energy: 1.775 local terms energy: -121.069699 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -608.609305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.609305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.705904 (E_RNA) where: Base-Base interactions energy: -446.158 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.001 local terms energy: -162.546505 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -53.066 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -606.262967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.262967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.357130 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.000 local terms energy: -171.213154 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -594.809282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.934223 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.002 local terms energy: -161.659138 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.812 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: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -546.735399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.735399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.018377 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -149.311 Base-Backbone interact. energy: 0.594 local terms energy: -140.502797 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -579.721334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.721334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.110253 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.002 local terms energy: -151.157814 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -573.014137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.014137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.541390 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.044 local terms energy: -159.982951 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -577.279055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.279055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.487865 (E_RNA) where: Base-Base interactions energy: -428.637 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.292 local terms energy: -148.575463 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -538.435013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.701573 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -136.569 Base-Backbone interact. energy: 1.746 local terms energy: -144.260857 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -504.241423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.241423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.710638 (E_RNA) where: Base-Base interactions energy: -386.873 where: short stacking energy: -138.184 Base-Backbone interact. energy: 1.032 local terms energy: -119.870496 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -485.814672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.814672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.690406 (E_RNA) where: Base-Base interactions energy: -366.769 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.187 local terms energy: -122.051344 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -600.661220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.661220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.156184 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.001 local terms energy: -164.064397 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -598.647359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.647359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.693293 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.360 local terms energy: -161.652740 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -562.192390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.192390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.758657 (E_RNA) where: Base-Base interactions energy: -409.487 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.771 local terms energy: -152.751791 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -588.532888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.532888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.144619 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.009 local terms energy: -160.006212 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -49.081 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: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -577.108278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.108278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.517778 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.636 local terms energy: -149.799170 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -574.907799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.907799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.227002 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.208 local terms energy: -152.756951 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -566.425541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.425541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.620518 (E_RNA) where: Base-Base interactions energy: -419.603 where: short stacking energy: -155.049 Base-Backbone interact. energy: -0.005 local terms energy: -147.011899 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -516.358640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.358640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.672138 (E_RNA) where: Base-Base interactions energy: -386.127 where: short stacking energy: -146.572 Base-Backbone interact. energy: 1.069 local terms energy: -133.534416 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -500.090260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.090260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.484356 (E_RNA) where: Base-Base interactions energy: -381.760 where: short stacking energy: -131.744 Base-Backbone interact. energy: -0.589 local terms energy: -118.135458 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -470.214828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.214828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.658870 (E_RNA) where: Base-Base interactions energy: -351.053 where: short stacking energy: -125.134 Base-Backbone interact. energy: -0.650 local terms energy: -120.417325 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -603.432289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798188 (E_RNA) where: Base-Base interactions energy: -446.088 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.002 local terms energy: -157.708082 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -587.024016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.024016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.384432 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.024 local terms energy: -161.783690 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -47.668 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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -559.104936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.104936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.130046 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -148.402 Base-Backbone interact. energy: -1.613 local terms energy: -148.056341 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -582.309873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.309873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.475976 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.576 local terms energy: -147.465123 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -47.765 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: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -564.702342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.702342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.171326 (E_RNA) where: Base-Base interactions energy: -424.934 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.177 local terms energy: -140.060339 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -569.386402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.386402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.732693 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.053 local terms energy: -152.837525 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.763 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: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -569.311828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.311828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.571827 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -162.022 Base-Backbone interact. energy: 1.274 local terms energy: -151.070002 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.365 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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -526.285280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.285280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581179 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -143.856 Base-Backbone interact. energy: 3.133 local terms energy: -132.306983 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.296 (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: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -500.370317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.370317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.054307 (E_RNA) where: Base-Base interactions energy: -367.695 where: short stacking energy: -129.689 Base-Backbone interact. energy: -0.423 local terms energy: -132.935924 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -36.425 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -489.218895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.218895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.541004 (E_RNA) where: Base-Base interactions energy: -371.632 where: short stacking energy: -136.696 Base-Backbone interact. energy: 0.035 local terms energy: -122.426727 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -610.194481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.194481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.556291 (E_RNA) where: Base-Base interactions energy: -443.028 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.123 local terms energy: -167.405611 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -607.586498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.586498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.139708 (E_RNA) where: Base-Base interactions energy: -448.877 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.001 local terms energy: -159.261358 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -573.829387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.937643 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -153.197 Base-Backbone interact. energy: 2.619 local terms energy: -155.505588 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -578.648426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.648426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.724738 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.004 local terms energy: -152.567029 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -573.202849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.202849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536799 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.002 local terms energy: -142.023349 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -546.202246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.202246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.201512 (E_RNA) where: Base-Base interactions energy: -397.143 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.006 local terms energy: -150.052047 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -527.540417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.540417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.495777 (E_RNA) where: Base-Base interactions energy: -387.130 where: short stacking energy: -144.659 Base-Backbone interact. energy: 1.360 local terms energy: -142.725405 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.955 (S_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: 476 Temperature: 1.250000 Total energy: -550.778100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.778100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.027120 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.045 local terms energy: -126.360051 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -46.901 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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -492.912266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.912266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.042589 (E_RNA) where: Base-Base interactions energy: -369.436 where: short stacking energy: -135.198 Base-Backbone interact. energy: 2.037 local terms energy: -127.158266 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -492.029967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.029967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031717 (E_RNA) where: Base-Base interactions energy: -368.612 where: short stacking energy: -128.787 Base-Backbone interact. energy: -0.536 local terms energy: -126.883905 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 4.002 (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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -605.393795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.393795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.728751 (E_RNA) where: Base-Base interactions energy: -440.847 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.002 local terms energy: -164.879516 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.250 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: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -578.694485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.694485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.838873 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -151.676 Base-Backbone interact. energy: -1.105 local terms energy: -155.741300 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -590.747381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.903249 (E_RNA) where: Base-Base interactions energy: -437.405 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.001 local terms energy: -153.496767 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.340 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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -584.854397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.854397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223436 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.333 local terms energy: -163.164231 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -47.799 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: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -569.826687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.826687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.313934 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.169 local terms energy: -146.270031 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -547.694619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.694619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.176148 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.120 local terms energy: -139.738266 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -556.179733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.179733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.356942 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.050 local terms energy: -134.763702 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -502.265184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.265184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.247372 (E_RNA) where: Base-Base interactions energy: -363.743 where: short stacking energy: -126.333 Base-Backbone interact. energy: -0.231 local terms energy: -140.272686 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -560.473575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.473575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.835049 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.043 local terms energy: -144.371535 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -488.846703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.846703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.685087 (E_RNA) where: Base-Base interactions energy: -370.879 where: short stacking energy: -137.029 Base-Backbone interact. energy: 2.712 local terms energy: -121.518658 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -604.504061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.504061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.634317 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.006 local terms energy: -165.283296 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.815 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: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -591.612328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.612328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.708521 (E_RNA) where: Base-Base interactions energy: -427.868 where: short stacking energy: -151.418 Base-Backbone interact. energy: 0.793 local terms energy: -164.711578 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -588.469833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.469833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.987279 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.000 local terms energy: -154.007439 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -591.271833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.271833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.365804 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.000 local terms energy: -159.985021 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -51.593 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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -545.203838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.203838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.039298 (E_RNA) where: Base-Base interactions energy: -421.199 where: short stacking energy: -155.969 Base-Backbone interact. energy: 1.676 local terms energy: -126.516514 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -39.490 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: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -568.792438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.106113 (E_RNA) where: Base-Base interactions energy: -417.767 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.016 local terms energy: -153.658201 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -557.689394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.689394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.117487 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.041 local terms energy: -139.203727 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -504.504456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.504456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.018909 (E_RNA) where: Base-Base interactions energy: -378.893 where: short stacking energy: -139.606 Base-Backbone interact. energy: -1.145 local terms energy: -125.980849 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -552.435690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.435690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.580713 (E_RNA) where: Base-Base interactions energy: -415.533 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.321 local terms energy: -136.726403 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -453.597682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.597682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.700839 (E_RNA) where: Base-Base interactions energy: -334.589 where: short stacking energy: -114.673 Base-Backbone interact. energy: -0.119 local terms energy: -121.150471 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -608.176992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.176992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.710165 (E_RNA) where: Base-Base interactions energy: -444.036 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.001 local terms energy: -164.673919 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -600.145055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.377428 (E_RNA) where: Base-Base interactions energy: -434.070 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.291 local terms energy: -166.015633 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -562.271369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.271369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.642368 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -150.949 Base-Backbone interact. energy: 0.498 local terms energy: -146.532279 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -581.249678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.249678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.596793 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.211 local terms energy: -153.942354 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -47.652 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: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -543.141677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.141677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847872 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -148.462 Base-Backbone interact. energy: 2.366 local terms energy: -140.548836 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -567.115961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.115961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.464559 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.279 local terms energy: -147.171724 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -47.134 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: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -566.866592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986124 (E_RNA) where: Base-Base interactions energy: -420.296 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.009 local terms energy: -150.187582 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -551.602241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.602241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.858396 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -154.391 Base-Backbone interact. energy: 0.307 local terms energy: -141.197024 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -502.131307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.131307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.962320 (E_RNA) where: Base-Base interactions energy: -370.191 where: short stacking energy: -136.482 Base-Backbone interact. energy: -0.592 local terms energy: -133.608299 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -461.122300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.122300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.047143 (E_RNA) where: Base-Base interactions energy: -349.445 where: short stacking energy: -120.718 Base-Backbone interact. energy: 2.843 local terms energy: -119.445597 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -599.645026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.645026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917683 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.486 local terms energy: -165.137473 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -596.889596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.889596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304634 (E_RNA) where: Base-Base interactions energy: -434.319 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.239 local terms energy: -162.746326 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -590.250215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.250215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.387842 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.005 local terms energy: -159.646411 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -552.758313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.758313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611629 (E_RNA) where: Base-Base interactions energy: -408.261 where: short stacking energy: -147.628 Base-Backbone interact. energy: -2.154 local terms energy: -144.197224 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -581.738245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.738245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933525 (E_RNA) where: Base-Base interactions energy: -433.055 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.005 local terms energy: -150.042312 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -532.884137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.884137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.818417 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.107 local terms energy: -138.973393 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -39.426 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: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -563.691041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.691041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824347 (E_RNA) where: Base-Base interactions energy: -420.730 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.003 local terms energy: -143.346808 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -562.540476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.540476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.191795 (E_RNA) where: Base-Base interactions energy: -417.644 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.609 local terms energy: -144.938852 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -51.123 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: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -505.654331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.654331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.239383 (E_RNA) where: Base-Base interactions energy: -389.048 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.650 local terms energy: -116.540725 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -36.299 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: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -481.352493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.352493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.947601 (E_RNA) where: Base-Base interactions energy: -370.056 where: short stacking energy: -138.533 Base-Backbone interact. energy: -1.609 local terms energy: -113.281984 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -608.611055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.611055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.770204 (E_RNA) where: Base-Base interactions energy: -444.853 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.001 local terms energy: -163.916262 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.736 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: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -604.261798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.261798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348276 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.130 local terms energy: -166.286570 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -595.255418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.255418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.458318 (E_RNA) where: Base-Base interactions energy: -434.387 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.001 local terms energy: -161.070124 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.040 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: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -585.688845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.688845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846812 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.243 local terms energy: -143.338794 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -545.527156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.527156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.657346 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -147.643 Base-Backbone interact. energy: 1.669 local terms energy: -143.550383 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -573.314989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.314989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686706 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.002 local terms energy: -141.734218 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -515.309042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.309042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.417799 (E_RNA) where: Base-Base interactions energy: -387.894 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.062 local terms energy: -129.462513 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -556.990167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.990167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.260790 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.012 local terms energy: -142.771608 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -50.833 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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -485.112390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.112390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.897617 (E_RNA) where: Base-Base interactions energy: -368.854 where: short stacking energy: -135.074 Base-Backbone interact. energy: 1.380 local terms energy: -118.423357 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -35.101 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: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -503.712713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.712713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.279321 (E_RNA) where: Base-Base interactions energy: -365.422 where: short stacking energy: -136.323 Base-Backbone interact. energy: 0.026 local terms energy: -138.883367 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -38.943 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: 482 Temperature: 0.900000 Total energy: -610.070587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.070587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.475811 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.000 local terms energy: -166.238656 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -50.358 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: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -604.043416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.043416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.271705 (E_RNA) where: Base-Base interactions energy: -441.078 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.413 local terms energy: -162.780683 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.515 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: 482 Temperature: 1.000000 Total energy: -594.290580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.290580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.310282 (E_RNA) where: Base-Base interactions energy: -432.729 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.133 local terms energy: -164.288291 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -598.351207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.351207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593411 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.588 local terms energy: -170.551962 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -577.512369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.512369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.077314 (E_RNA) where: Base-Base interactions energy: -427.582 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.014 local terms energy: -150.527148 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -534.064787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.064787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.399024 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -145.641 Base-Backbone interact. energy: -0.403 local terms energy: -143.990616 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -577.005073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.005073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297528 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.001 local terms energy: -145.695157 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -510.155685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.155685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917545 (E_RNA) where: Base-Base interactions energy: -372.560 where: short stacking energy: -142.348 Base-Backbone interact. energy: -0.872 local terms energy: -138.485291 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -36.696 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -511.364332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.364332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.418125 (E_RNA) where: Base-Base interactions energy: -378.604 where: short stacking energy: -140.803 Base-Backbone interact. energy: -0.698 local terms energy: -137.262803 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -462.590435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.590435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.096295 (E_RNA) where: Base-Base interactions energy: -355.772 where: short stacking energy: -127.824 Base-Backbone interact. energy: -0.568 local terms energy: -112.043601 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -11.006 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -608.718346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.831149 (E_RNA) where: Base-Base interactions energy: -440.548 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.238 local terms energy: -168.044312 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -596.974986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.974986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406126 (E_RNA) where: Base-Base interactions energy: -433.106 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.023 local terms energy: -164.276281 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -598.314627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.314627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.538883 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.007 local terms energy: -164.412694 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.924 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: 483 Temperature: 1.050000 Total energy: -587.052008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.052008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472755 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.013 local terms energy: -145.085936 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -586.457280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.457280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.636859 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.000 local terms energy: -151.390587 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -576.679747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.679747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898396 (E_RNA) where: Base-Base interactions energy: -431.476 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.001 local terms energy: -145.422026 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -521.424340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.424340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.946396 (E_RNA) where: Base-Base interactions energy: -393.608 where: short stacking energy: -145.427 Base-Backbone interact. energy: 1.367 local terms energy: -129.705673 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -37.331 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: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -502.999690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.999690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.940466 (E_RNA) where: Base-Base interactions energy: -377.083 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.185 local terms energy: -128.883394 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -471.356959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.356959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.008950 (E_RNA) where: Base-Base interactions energy: -354.196 where: short stacking energy: -134.575 Base-Backbone interact. energy: -0.336 local terms energy: -121.476751 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -484.946414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.946414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.315731 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -129.639 Base-Backbone interact. energy: 4.352 local terms energy: -122.703271 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -606.419228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.419228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.579093 (E_RNA) where: Base-Base interactions energy: -446.266 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.009 local terms energy: -160.303742 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -51.793 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: 484 Temperature: 0.950000 Total energy: -595.658935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.658935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750528 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.007 local terms energy: -151.628923 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.550 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: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -595.296337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.296337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522222 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.001 local terms energy: -160.335586 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -587.168051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.168051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.540593 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.001 local terms energy: -159.083441 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -585.050669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476476 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.280 local terms energy: -159.704537 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -581.164251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.164251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315355 (E_RNA) where: Base-Base interactions energy: -432.539 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.002 local terms energy: -149.200419 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -529.413764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.413764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.063070 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -140.506 Base-Backbone interact. energy: 0.487 local terms energy: -130.525499 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -524.233652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.233652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.534281 (E_RNA) where: Base-Base interactions energy: -399.177 where: short stacking energy: -138.650 Base-Backbone interact. energy: 1.557 local terms energy: -126.913441 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -36.100 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: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -479.291802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.291802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.161816 (E_RNA) where: Base-Base interactions energy: -363.926 where: short stacking energy: -130.883 Base-Backbone interact. energy: -1.012 local terms energy: -117.255902 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -490.430635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.430635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.009384 (E_RNA) where: Base-Base interactions energy: -367.049 where: short stacking energy: -133.649 Base-Backbone interact. energy: 0.948 local terms energy: -125.929906 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 1.579 (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: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -609.569619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.569619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.621292 (E_RNA) where: Base-Base interactions energy: -446.912 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.011 local terms energy: -162.698268 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -608.066944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.066944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360378 (E_RNA) where: Base-Base interactions energy: -446.963 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.043 local terms energy: -161.354349 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -591.150167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.150167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.439023 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.004 local terms energy: -156.695050 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -602.298938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.298938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.605134 (E_RNA) where: Base-Base interactions energy: -432.207 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.280 local terms energy: -170.117889 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -579.988504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138684 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.122 local terms energy: -150.538327 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -571.580800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.580800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.644532 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.001 local terms energy: -151.602342 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -521.424540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.424540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.713408 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -145.954 Base-Backbone interact. energy: 2.565 local terms energy: -128.136801 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -533.381755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.381755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.163263 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -140.905 Base-Backbone interact. energy: 2.033 local terms energy: -136.397389 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -480.525768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.525768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.291929 (E_RNA) where: Base-Base interactions energy: -362.228 where: short stacking energy: -129.968 Base-Backbone interact. energy: -0.335 local terms energy: -123.728290 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -491.367687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.367687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.589063 (E_RNA) where: Base-Base interactions energy: -372.202 where: short stacking energy: -131.060 Base-Backbone interact. energy: 4.165 local terms energy: -128.552205 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -604.867016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.867016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646283 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.005 local terms energy: -170.309731 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -599.787719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.787719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.099872 (E_RNA) where: Base-Base interactions energy: -436.498 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.004 local terms energy: -164.018361 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -603.449643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.449643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.948550 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.000 local terms energy: -167.902827 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -576.885575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.885575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.301387 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.001 local terms energy: -151.473652 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -579.049419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.049419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.329710 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.004 local terms energy: -151.712025 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -578.553526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.553526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330666 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.290 local terms energy: -160.003570 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -528.735631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.735631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.006404 (E_RNA) where: Base-Base interactions energy: -400.197 where: short stacking energy: -152.424 Base-Backbone interact. energy: 0.648 local terms energy: -130.457568 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -505.602494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.602494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.480616 (E_RNA) where: Base-Base interactions energy: -384.090 where: short stacking energy: -133.157 Base-Backbone interact. energy: 2.530 local terms energy: -126.267472 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -503.237859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.237859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.146740 (E_RNA) where: Base-Base interactions energy: -382.623 where: short stacking energy: -132.309 Base-Backbone interact. energy: -0.753 local terms energy: -120.770282 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -461.733254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.733254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.852935 (E_RNA) where: Base-Base interactions energy: -341.403 where: short stacking energy: -126.916 Base-Backbone interact. energy: -0.744 local terms energy: -122.705099 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 3.120 (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: 487 Temperature: 0.900000 Total energy: -605.543336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.543336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895453 (E_RNA) where: Base-Base interactions energy: -442.708 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.010 local terms energy: -163.177418 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -52.544 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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -601.690969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.690969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.876294 (E_RNA) where: Base-Base interactions energy: -443.868 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.000 local terms energy: -158.007778 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.143 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: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -592.442928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.719494 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.012 local terms energy: -157.339280 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -588.496570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.496570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.695213 (E_RNA) where: Base-Base interactions energy: -438.417 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.126 local terms energy: -150.151791 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -578.629433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.629433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963678 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.029 local terms energy: -151.911391 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -580.330912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.330912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655674 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.167 local terms energy: -157.683631 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -48.331 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: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -529.184500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.184500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.115565 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -144.950 Base-Backbone interact. energy: 0.465 local terms energy: -126.956600 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -33.262 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: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -516.245888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.245888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.930676 (E_RNA) where: Base-Base interactions energy: -381.163 where: short stacking energy: -135.737 Base-Backbone interact. energy: -0.359 local terms energy: -135.408724 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -507.200834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.200834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.769896 (E_RNA) where: Base-Base interactions energy: -383.125 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.113 local terms energy: -125.531468 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -467.828556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.828556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.909437 (E_RNA) where: Base-Base interactions energy: -349.718 where: short stacking energy: -129.366 Base-Backbone interact. energy: 2.576 local terms energy: -126.766679 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -608.887920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.887920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.166674 (E_RNA) where: Base-Base interactions energy: -442.940 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.017 local terms energy: -166.209995 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -50.187 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: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -607.857600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.857600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.964449 (E_RNA) where: Base-Base interactions energy: -441.924 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.815 local terms energy: -165.225109 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -590.207730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.207730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.421727 (E_RNA) where: Base-Base interactions energy: -434.840 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.001 local terms energy: -155.580632 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -586.320648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.320648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.380515 (E_RNA) where: Base-Base interactions energy: -431.026 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.001 local terms energy: -155.353189 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -578.970597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.970597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.147675 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.001 local terms energy: -148.592412 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -48.094 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: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -569.742935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.742935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.803966 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -152.470 Base-Backbone interact. energy: -0.045 local terms energy: -157.015495 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.183 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: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -518.012999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.012999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.829052 (E_RNA) where: Base-Base interactions energy: -382.692 where: short stacking energy: -134.222 Base-Backbone interact. energy: -1.304 local terms energy: -136.832888 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -519.741225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.741225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.757817 (E_RNA) where: Base-Base interactions energy: -386.808 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.308 local terms energy: -134.641002 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -521.384824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.384824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.041391 (E_RNA) where: Base-Base interactions energy: -388.657 where: short stacking energy: -138.207 Base-Backbone interact. energy: 0.870 local terms energy: -135.817744 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -468.995884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.995884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.597130 (E_RNA) where: Base-Base interactions energy: -355.174 where: short stacking energy: -124.057 Base-Backbone interact. energy: -0.256 local terms energy: -115.167765 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -599.851442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.851442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.171359 (E_RNA) where: Base-Base interactions energy: -438.894 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.289 local terms energy: -160.988033 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -51.055 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: 489 Temperature: 0.950000 Total energy: -599.560182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.731166 (E_RNA) where: Base-Base interactions energy: -445.106 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.579 local terms energy: -154.045343 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.199 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: 489 Temperature: 1.000000 Total energy: -595.578292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.578292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.782386 (E_RNA) where: Base-Base interactions energy: -431.916 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.001 local terms energy: -163.864662 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -52.596 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: 489 Temperature: 1.050000 Total energy: -592.418167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.605729 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.001 local terms energy: -163.481812 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -572.694919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.694919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172569 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.006 local terms energy: -160.940747 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -572.614808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.614808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.041023 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.001 local terms energy: -151.301206 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -521.386060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.386060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.027021 (E_RNA) where: Base-Base interactions energy: -390.417 where: short stacking energy: -140.898 Base-Backbone interact. energy: 2.203 local terms energy: -134.812951 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 1.641 (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: 489 Temperature: 1.250000 Total energy: -534.281278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.281278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023288 (E_RNA) where: Base-Base interactions energy: -398.138 where: short stacking energy: -146.333 Base-Backbone interact. energy: 1.032 local terms energy: -138.917976 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -522.303857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.303857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.971889 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -134.043 Base-Backbone interact. energy: 3.297 local terms energy: -133.188108 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -38.171 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: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -470.650613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.650613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.578647 (E_RNA) where: Base-Base interactions energy: -362.212 where: short stacking energy: -135.241 Base-Backbone interact. energy: -0.780 local terms energy: -111.586734 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -592.648662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.648662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.918944 (E_RNA) where: Base-Base interactions energy: -438.053 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.007 local terms energy: -156.468188 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -594.063992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.264564 (E_RNA) where: Base-Base interactions energy: -434.415 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.008 local terms energy: -159.841549 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -594.849567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.353690 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.004 local terms energy: -161.581887 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -589.638211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.638211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663717 (E_RNA) where: Base-Base interactions energy: -429.930 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.001 local terms energy: -159.732444 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -50.114 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: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -574.840020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.840020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459713 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.006 local terms energy: -151.957108 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -49.516 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: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -566.450871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.450871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894216 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.185 local terms energy: -150.812654 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -507.488089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.488089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.052207 (E_RNA) where: Base-Base interactions energy: -368.971 where: short stacking energy: -130.707 Base-Backbone interact. energy: -0.312 local terms energy: -138.769443 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -40.456 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -525.643680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.643680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.662156 (E_RNA) where: Base-Base interactions energy: -386.760 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.194 local terms energy: -140.653572 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -533.512327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.512327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.806899 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -144.926 Base-Backbone interact. energy: 0.321 local terms energy: -133.671667 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -488.133648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.133648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.531821 (E_RNA) where: Base-Base interactions energy: -366.158 where: short stacking energy: -141.025 Base-Backbone interact. energy: -0.454 local terms energy: -124.919393 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 3.398 (S_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: 491 Temperature: 0.900000 Total energy: -590.914201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.914201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.078671 (E_RNA) where: Base-Base interactions energy: -432.450 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.014 local terms energy: -159.615013 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -598.229028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.229028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496998 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.435 local terms energy: -159.933998 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -51.934 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: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -606.791514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.791514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.233006 (E_RNA) where: Base-Base interactions energy: -443.716 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.041 local terms energy: -165.040408 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -579.839942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.331639 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.064 local terms energy: -153.454639 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -595.647236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.647236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.841776 (E_RNA) where: Base-Base interactions energy: -434.500 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.009 local terms energy: -161.332895 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -50.898 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: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -570.218422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.684251 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.004 local terms energy: -148.289486 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -518.262922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.262922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.333576 (E_RNA) where: Base-Base interactions energy: -382.712 where: short stacking energy: -145.218 Base-Backbone interact. energy: -0.063 local terms energy: -139.558630 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -527.548797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.548797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046610 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.623 local terms energy: -125.257312 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -36.531 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: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -520.538817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.538817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.100694 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -141.527 Base-Backbone interact. energy: 0.144 local terms energy: -132.539578 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -472.192875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.192875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742997 (E_RNA) where: Base-Base interactions energy: -353.364 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.232 local terms energy: -125.146188 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -603.056871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.056871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.521708 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.002 local terms energy: -160.690820 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -47.538 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: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -592.356001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803363 (E_RNA) where: Base-Base interactions energy: -430.529 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.032 local terms energy: -162.242300 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -590.240814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.462698 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.413 local terms energy: -161.814594 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -50.531 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: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -591.298641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668951 (E_RNA) where: Base-Base interactions energy: -433.095 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.127 local terms energy: -158.960238 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -579.322349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.322349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.495011 (E_RNA) where: Base-Base interactions energy: -428.076 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.627 local terms energy: -151.462338 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -578.154724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.154724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347608 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.000 local terms energy: -165.005753 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -510.848735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.848735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.112988 (E_RNA) where: Base-Base interactions energy: -379.292 where: short stacking energy: -142.941 Base-Backbone interact. energy: -0.330 local terms energy: -133.491131 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -523.181312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.181312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.285799 (E_RNA) where: Base-Base interactions energy: -378.544 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.370 local terms energy: -147.372300 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -516.807719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.807719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.936885 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -138.651 Base-Backbone interact. energy: 1.353 local terms energy: -136.248698 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -460.446355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.446355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.707537 (E_RNA) where: Base-Base interactions energy: -351.649 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.172 local terms energy: -111.886519 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -610.431103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.431103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.492019 (E_RNA) where: Base-Base interactions energy: -445.510 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.001 local terms energy: -164.980702 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -598.235796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.235796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248110 (E_RNA) where: Base-Base interactions energy: -448.401 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.002 local terms energy: -149.844928 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -49.415 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: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -581.942563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.942563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.403105 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -165.202 Base-Backbone interact. energy: 0.472 local terms energy: -148.193642 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.332 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: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -582.322092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.322092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.548018 (E_RNA) where: Base-Base interactions energy: -427.843 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.006 local terms energy: -154.989154 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -582.311793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.311793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837503 (E_RNA) where: Base-Base interactions energy: -427.625 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.075 local terms energy: -155.294894 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -559.449607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.449607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.919284 (E_RNA) where: Base-Base interactions energy: -423.774 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.002 local terms energy: -136.143065 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -505.301004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.301004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.606117 (E_RNA) where: Base-Base interactions energy: -377.056 where: short stacking energy: -136.760 Base-Backbone interact. energy: -0.305 local terms energy: -130.244944 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -521.174679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.174679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.596288 (E_RNA) where: Base-Base interactions energy: -386.533 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.696 local terms energy: -134.367327 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -41.639 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: 493 Temperature: 1.300000 Total energy: -532.923115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.923115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.374030 (E_RNA) where: Base-Base interactions energy: -411.624 where: short stacking energy: -151.141 Base-Backbone interact. energy: 1.827 local terms energy: -124.020606 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -475.004212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.004212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.585980 (E_RNA) where: Base-Base interactions energy: -354.135 where: short stacking energy: -128.025 Base-Backbone interact. energy: 0.438 local terms energy: -123.888506 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -604.932160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.932160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.059242 (E_RNA) where: Base-Base interactions energy: -436.878 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.041 local terms energy: -168.140330 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -50.533 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: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -597.054186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.054186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.557721 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -164.587 Base-Backbone interact. energy: 0.390 local terms energy: -158.354424 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -49.951 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: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -601.429542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.429542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760720 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.007 local terms energy: -167.694753 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -578.719885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.719885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.860801 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.612 local terms energy: -155.082897 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -47.742 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -586.472768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.472768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.675833 (E_RNA) where: Base-Base interactions energy: -433.494 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.568 local terms energy: -153.293744 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -562.941290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.252642 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -155.855 Base-Backbone interact. energy: 1.555 local terms energy: -147.285175 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -510.594997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.594997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.375681 (E_RNA) where: Base-Base interactions energy: -383.244 where: short stacking energy: -139.213 Base-Backbone interact. energy: -0.270 local terms energy: -127.861802 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -520.895633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.895633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.630898 (E_RNA) where: Base-Base interactions energy: -389.909 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.194 local terms energy: -131.527892 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -507.871392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.871392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.629770 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -145.888 Base-Backbone interact. energy: 5.666 local terms energy: -128.829758 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -471.201939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.201939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.466615 (E_RNA) where: Base-Base interactions energy: -362.937 where: short stacking energy: -126.389 Base-Backbone interact. energy: 0.734 local terms energy: -111.263330 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -603.682146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.682146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.132433 (E_RNA) where: Base-Base interactions energy: -438.207 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.280 local terms energy: -165.645858 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -604.848444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.848444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088648 (E_RNA) where: Base-Base interactions energy: -440.274 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.128 local terms energy: -165.285307 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -591.445180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.445180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.672685 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.238 local terms energy: -158.914596 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -49.057 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: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -588.003240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.003240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.336828 (E_RNA) where: Base-Base interactions energy: -433.077 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.001 local terms energy: -155.258749 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -48.720 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: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -582.231141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.231141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.408497 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.001 local terms energy: -157.784835 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -46.946 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: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -564.346199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.346199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.722478 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.321 local terms energy: -144.562782 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -523.322708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.322708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.731966 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -138.009 Base-Backbone interact. energy: 0.173 local terms energy: -138.792483 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -524.109744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.109744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.522747 (E_RNA) where: Base-Base interactions energy: -402.007 where: short stacking energy: -145.804 Base-Backbone interact. energy: 5.763 local terms energy: -128.295955 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -513.063830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.063830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.053333 (E_RNA) where: Base-Base interactions energy: -377.758 where: short stacking energy: -143.775 Base-Backbone interact. energy: -1.278 local terms energy: -136.016962 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -471.889172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.889172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.492024 (E_RNA) where: Base-Base interactions energy: -358.883 where: short stacking energy: -126.480 Base-Backbone interact. energy: 0.488 local terms energy: -118.097665 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/H206-35144e3c_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -607.396784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.396784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689306 (E_RNA) where: Base-Base interactions energy: -439.445 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.123 local terms energy: -173.649527 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -596.512753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.512753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.811328 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.003 local terms energy: -159.189485 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -50.884 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: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -595.168657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.168657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.256513 (E_RNA) where: Base-Base interactions energy: -439.126 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.079 local terms energy: -156.051720 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -51.174 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: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -587.815365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.815365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.855227 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.330 local terms energy: -154.753135 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.018 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -570.402849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.402849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.593251 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.157 local terms energy: -148.607658 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -576.055825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.055825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.826069 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.012 local terms energy: -153.224308 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -532.066929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.066929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.920906 (E_RNA) where: Base-Base interactions energy: -392.725 where: short stacking energy: -141.667 Base-Backbone interact. energy: -0.443 local terms energy: -139.753120 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -491.265835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.265835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.510120 (E_RNA) where: Base-Base interactions energy: -374.250 where: short stacking energy: -131.816 Base-Backbone interact. energy: -0.095 local terms energy: -121.164678 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -518.325818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.325818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.685571 (E_RNA) where: Base-Base interactions energy: -402.822 where: short stacking energy: -142.603 Base-Backbone interact. energy: 2.525 local terms energy: -118.388460 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -462.977891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.977891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.203252 (E_RNA) where: Base-Base interactions energy: -350.749 where: short stacking energy: -125.571 Base-Backbone interact. energy: -0.533 local terms energy: -118.921249 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)