SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa: 2 curr_seq: _CAACACAGGUUUGAAUUGCAC_ curr_seq: _GUGCAAUUCAAACCUGUGUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAACACAGGUUUGAAUUGCAC chainId: B, chainSeq: GUGCAAUUCAAACCUGUGUUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa: 2 curr_seq: _CAACACAGGUUUGAAUUGCAC_ curr_seq: _GUGCAAUUCAAACCUGUGUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAACACAGGUUUGAAUUGCAC chainId: B, chainSeq: GUGCAAUUCAAACCUGUGUUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa: 2 curr_seq: _CAACACAGGUUUGAAUUGCAC_ curr_seq: _GUGCAAUUCAAACCUGUGUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAACACAGGUUUGAAUUGCAC chainId: B, chainSeq: GUGCAAUUCAAACCUGUGUUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa: 2 curr_seq: _CAACACAGGUUUGAAUUGCAC_ curr_seq: _GUGCAAUUCAAACCUGUGUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAACACAGGUUUGAAUUGCAC chainId: B, chainSeq: GUGCAAUUCAAACCUGUGUUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa: 2 curr_seq: _CAACACAGGUUUGAAUUGCAC_ curr_seq: _GUGCAAUUCAAACCUGUGUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAACACAGGUUUGAAUUGCAC chainId: B, chainSeq: GUGCAAUUCAAACCUGUGUUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa: 2 curr_seq: _CAACACAGGUUUGAAUUGCAC_ curr_seq: _GUGCAAUUCAAACCUGUGUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAACACAGGUUUGAAUUGCAC chainId: B, chainSeq: GUGCAAUUCAAACCUGUGUUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa: 2 curr_seq: _CAACACAGGUUUGAAUUGCAC_ curr_seq: _GUGCAAUUCAAACCUGUGUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAACACAGGUUUGAAUUGCAC chainId: B, chainSeq: GUGCAAUUCAAACCUGUGUUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa: 2 curr_seq: _CAACACAGGUUUGAAUUGCAC_ curr_seq: _GUGCAAUUCAAACCUGUGUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAACACAGGUUUGAAUUGCAC chainId: B, chainSeq: GUGCAAUUCAAACCUGUGUUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa: 2 curr_seq: _CAACACAGGUUUGAAUUGCAC_ curr_seq: _GUGCAAUUCAAACCUGUGUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAACACAGGUUUGAAUUGCAC chainId: B, chainSeq: GUGCAAUUCAAACCUGUGUUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_340-1c990620/inputs/seq.fa: 2 curr_seq: _CAACACAGGUUUGAAUUGCAC_ curr_seq: _GUGCAAUUCAAACCUGUGUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAACACAGGUUUGAAUUGCAC chainId: B, chainSeq: GUGCAAUUCAAACCUGUGUUG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 653.854847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571369 (E_RNA) where: Base-Base interactions energy: -2.252 where: short stacking energy: -2.252 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.951 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.854847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571369 (E_RNA) where: Base-Base interactions energy: -2.252 where: short stacking energy: -2.252 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.951 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.854847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571369 (E_RNA) where: Base-Base interactions energy: -2.252 where: short stacking energy: -2.252 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.854847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571369 (E_RNA) where: Base-Base interactions energy: -2.252 where: short stacking energy: -2.252 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.951 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.854847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571369 (E_RNA) where: Base-Base interactions energy: -2.252 where: short stacking energy: -2.252 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.951 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.854847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571369 (E_RNA) where: Base-Base interactions energy: -2.252 where: short stacking energy: -2.252 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.951 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.854847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571369 (E_RNA) where: Base-Base interactions energy: -2.252 where: short stacking energy: -2.252 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.854847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571369 (E_RNA) where: Base-Base interactions energy: -2.252 where: short stacking energy: -2.252 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.951 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.854847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571369 (E_RNA) where: Base-Base interactions energy: -2.252 where: short stacking energy: -2.252 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.951 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.854847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.854847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.571369 (E_RNA) where: Base-Base interactions energy: -2.252 where: short stacking energy: -2.252 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 755.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.951 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -389.693262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.693262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.664977 (E_RNA) where: Base-Base interactions energy: -277.126 where: short stacking energy: -97.762 Base-Backbone interact. energy: -0.033 local terms energy: -128.312266 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.806 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -358.191715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.191715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.580727 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -82.636 Base-Backbone interact. energy: -0.041 local terms energy: -107.504551 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -21.025 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -344.231192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.231192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.098569 (E_RNA) where: Base-Base interactions energy: -243.458 where: short stacking energy: -76.373 Base-Backbone interact. energy: -0.448 local terms energy: -109.740231 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -350.556074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.556074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.619331 (E_RNA) where: Base-Base interactions energy: -252.429 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.468 local terms energy: -103.818932 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -330.143216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.143216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.753313 (E_RNA) where: Base-Base interactions energy: -249.793 where: short stacking energy: -84.694 Base-Backbone interact. energy: -1.065 local terms energy: -94.825892 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 12.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.931 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -317.060593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.060593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.012177 (E_RNA) where: Base-Base interactions energy: -216.707 where: short stacking energy: -79.892 Base-Backbone interact. energy: -1.170 local terms energy: -110.134466 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 10.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.228776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.228776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.909025 (E_RNA) where: Base-Base interactions energy: -185.432 where: short stacking energy: -67.884 Base-Backbone interact. energy: -0.195 local terms energy: -80.499699 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 14.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -314.665694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.665694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.281418 (E_RNA) where: Base-Base interactions energy: -222.648 where: short stacking energy: -78.195 Base-Backbone interact. energy: 1.905 local terms energy: -107.971070 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 13.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -220.575120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.575120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.649809 (E_RNA) where: Base-Base interactions energy: -151.556 where: short stacking energy: -52.901 Base-Backbone interact. energy: -0.383 local terms energy: -92.710894 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 24.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -229.340330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.340330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.970770 (E_RNA) where: Base-Base interactions energy: -164.054 where: short stacking energy: -55.630 Base-Backbone interact. energy: 0.898 local terms energy: -83.814817 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 17.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -456.964774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.964774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.415135 (E_RNA) where: Base-Base interactions energy: -328.840 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.022 local terms energy: -135.024398 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -373.534351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.534351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.057755 (E_RNA) where: Base-Base interactions energy: -275.806 where: short stacking energy: -89.272 Base-Backbone interact. energy: -0.371 local terms energy: -108.025360 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -426.912043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.912043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.326320 (E_RNA) where: Base-Base interactions energy: -321.202 where: short stacking energy: -105.079 Base-Backbone interact. energy: -0.326 local terms energy: -110.277131 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -373.853754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.853754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.802378 (E_RNA) where: Base-Base interactions energy: -265.963 where: short stacking energy: -86.430 Base-Backbone interact. energy: -0.712 local terms energy: -115.996135 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -364.780609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.780609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.898179 (E_RNA) where: Base-Base interactions energy: -285.888 where: short stacking energy: -88.280 Base-Backbone interact. energy: -0.586 local terms energy: -86.222508 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -342.968287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.968287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.398604 (E_RNA) where: Base-Base interactions energy: -257.193 where: short stacking energy: -77.516 Base-Backbone interact. energy: 0.279 local terms energy: -96.484591 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -326.938038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.938038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.232481 (E_RNA) where: Base-Base interactions energy: -239.334 where: short stacking energy: -76.269 Base-Backbone interact. energy: -0.169 local terms energy: -100.079806 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -419.465336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.465336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.161170 (E_RNA) where: Base-Base interactions energy: -325.330 where: short stacking energy: -127.166 Base-Backbone interact. energy: -0.343 local terms energy: -102.614641 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 7.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -316.071765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.071765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.512233 (E_RNA) where: Base-Base interactions energy: -238.995 where: short stacking energy: -85.035 Base-Backbone interact. energy: -0.476 local terms energy: -96.270777 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 19.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -350.098403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.098403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.889799 (E_RNA) where: Base-Base interactions energy: -250.040 where: short stacking energy: -93.554 Base-Backbone interact. energy: 0.672 local terms energy: -114.522351 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 13.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -473.143642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.143642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.246922 (E_RNA) where: Base-Base interactions energy: -351.923 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.005 local terms energy: -123.319653 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -24.258 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: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -420.456019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.456019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.227182 (E_RNA) where: Base-Base interactions energy: -322.219 where: short stacking energy: -111.807 Base-Backbone interact. energy: -0.841 local terms energy: -102.427972 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -450.954016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.954016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.879461 (E_RNA) where: Base-Base interactions energy: -330.663 where: short stacking energy: -110.463 Base-Backbone interact. energy: -0.420 local terms energy: -123.796727 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -376.798226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.798226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.447563 (E_RNA) where: Base-Base interactions energy: -268.709 where: short stacking energy: -84.136 Base-Backbone interact. energy: 0.082 local terms energy: -116.342296 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -364.794681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.794681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.453753 (E_RNA) where: Base-Base interactions energy: -253.111 where: short stacking energy: -99.636 Base-Backbone interact. energy: 0.412 local terms energy: -125.390721 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 12.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -358.144236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.144236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.828122 (E_RNA) where: Base-Base interactions energy: -272.633 where: short stacking energy: -88.991 Base-Backbone interact. energy: -0.712 local terms energy: -97.948881 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 11.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -429.506195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.506195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.130482 (E_RNA) where: Base-Base interactions energy: -323.641 where: short stacking energy: -118.237 Base-Backbone interact. energy: -1.176 local terms energy: -114.112258 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -420.621838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.621838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.165290 (E_RNA) where: Base-Base interactions energy: -325.080 where: short stacking energy: -117.382 Base-Backbone interact. energy: -0.240 local terms energy: -103.844988 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -458.112781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.112781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.015390 (E_RNA) where: Base-Base interactions energy: -334.326 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.143 local terms energy: -125.546054 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -39.719 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -357.365814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.365814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.933973 (E_RNA) where: Base-Base interactions energy: -256.389 where: short stacking energy: -95.675 Base-Backbone interact. energy: -0.868 local terms energy: -117.677178 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 17.568 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -470.853412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.853412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.392622 (E_RNA) where: Base-Base interactions energy: -355.675 where: short stacking energy: -113.765 Base-Backbone interact. energy: -0.193 local terms energy: -118.524087 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -464.216589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.216589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.185341 (E_RNA) where: Base-Base interactions energy: -335.486 where: short stacking energy: -105.332 Base-Backbone interact. energy: -0.846 local terms energy: -129.853590 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -434.458986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.458986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.004233 (E_RNA) where: Base-Base interactions energy: -323.434 where: short stacking energy: -108.951 Base-Backbone interact. energy: -0.004 local terms energy: -116.566296 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -381.017209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.662552 (E_RNA) where: Base-Base interactions energy: -278.537 where: short stacking energy: -87.947 Base-Backbone interact. energy: -0.282 local terms energy: -113.998667 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -399.504614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.504614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.766855 (E_RNA) where: Base-Base interactions energy: -286.078 where: short stacking energy: -102.243 Base-Backbone interact. energy: -0.130 local terms energy: -125.963679 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 12.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -455.512743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.512743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.488298 (E_RNA) where: Base-Base interactions energy: -334.350 where: short stacking energy: -115.348 Base-Backbone interact. energy: -0.237 local terms energy: -125.136510 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -375.318282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.318282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.080966 (E_RNA) where: Base-Base interactions energy: -289.488 where: short stacking energy: -96.745 Base-Backbone interact. energy: -1.143 local terms energy: -90.449865 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -490.905559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.905559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.839844 (E_RNA) where: Base-Base interactions energy: -359.970 where: short stacking energy: -131.021 Base-Backbone interact. energy: -0.124 local terms energy: -131.746202 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -446.581655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.581655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.441737 (E_RNA) where: Base-Base interactions energy: -342.960 where: short stacking energy: -123.015 Base-Backbone interact. energy: 2.512 local terms energy: -112.993201 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -377.097329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.097329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.281534 (E_RNA) where: Base-Base interactions energy: -296.261 where: short stacking energy: -98.833 Base-Backbone interact. energy: -1.976 local terms energy: -86.044803 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -482.167115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.167115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.696828 (E_RNA) where: Base-Base interactions energy: -363.105 where: short stacking energy: -119.534 Base-Backbone interact. energy: -0.012 local terms energy: -123.579877 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -480.791747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.791747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.956454 (E_RNA) where: Base-Base interactions energy: -369.727 where: short stacking energy: -120.246 Base-Backbone interact. energy: -0.429 local terms energy: -111.800688 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -425.660490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.660490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.032420 (E_RNA) where: Base-Base interactions energy: -312.451 where: short stacking energy: -111.256 Base-Backbone interact. energy: -0.199 local terms energy: -122.052661 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -365.500456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.500456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.544883 (E_RNA) where: Base-Base interactions energy: -264.164 where: short stacking energy: -82.699 Base-Backbone interact. energy: -0.376 local terms energy: -108.005396 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -470.222680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.222680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.215249 (E_RNA) where: Base-Base interactions energy: -339.329 where: short stacking energy: -130.678 Base-Backbone interact. energy: -2.720 local terms energy: -137.554007 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 8.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -414.158077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.158077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.924715 (E_RNA) where: Base-Base interactions energy: -313.396 where: short stacking energy: -106.431 Base-Backbone interact. energy: -0.083 local terms energy: -105.445659 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -474.031130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.031130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.480527 (E_RNA) where: Base-Base interactions energy: -355.047 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.146 local terms energy: -122.287916 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -372.126638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.126638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.571405 (E_RNA) where: Base-Base interactions energy: -278.316 where: short stacking energy: -101.181 Base-Backbone interact. energy: -0.047 local terms energy: -108.533229 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 14.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -460.329792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.329792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.298621 (E_RNA) where: Base-Base interactions energy: -349.033 where: short stacking energy: -133.403 Base-Backbone interact. energy: -0.423 local terms energy: -118.561946 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 6.969 (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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -426.570754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.570754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.813000 (E_RNA) where: Base-Base interactions energy: -315.099 where: short stacking energy: -116.322 Base-Backbone interact. energy: -0.648 local terms energy: -118.065920 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -10.108 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -486.548723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.548723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.651642 (E_RNA) where: Base-Base interactions energy: -364.299 where: short stacking energy: -120.955 Base-Backbone interact. energy: -0.008 local terms energy: -126.344436 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -487.548017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.548017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.059422 (E_RNA) where: Base-Base interactions energy: -368.543 where: short stacking energy: -118.452 Base-Backbone interact. energy: -0.107 local terms energy: -120.409517 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -439.509635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.509635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.522426 (E_RNA) where: Base-Base interactions energy: -322.791 where: short stacking energy: -113.468 Base-Backbone interact. energy: -0.197 local terms energy: -121.534406 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -478.386062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.386062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.607768 (E_RNA) where: Base-Base interactions energy: -339.266 where: short stacking energy: -128.612 Base-Backbone interact. energy: -0.407 local terms energy: -147.934722 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 9.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -385.975377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.975377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.793872 (E_RNA) where: Base-Base interactions energy: -289.750 where: short stacking energy: -98.835 Base-Backbone interact. energy: -0.497 local terms energy: -105.255865 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -491.052818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.052818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.460159 (E_RNA) where: Base-Base interactions energy: -356.643 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.132 local terms energy: -138.685187 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -398.428263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.428263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.145897 (E_RNA) where: Base-Base interactions energy: -299.106 where: short stacking energy: -100.235 Base-Backbone interact. energy: -0.019 local terms energy: -113.020876 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 13.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -470.356275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.356275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.422102 (E_RNA) where: Base-Base interactions energy: -350.437 where: short stacking energy: -128.478 Base-Backbone interact. energy: -0.995 local terms energy: -126.761561 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -379.018051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.018051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.434088 (E_RNA) where: Base-Base interactions energy: -278.656 where: short stacking energy: -94.804 Base-Backbone interact. energy: -0.731 local terms energy: -111.643748 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -446.224015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.224015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.182330 (E_RNA) where: Base-Base interactions energy: -346.207 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.864 local terms energy: -107.111639 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 7.958 (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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -501.626317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.626317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.488468 (E_RNA) where: Base-Base interactions energy: -367.469 where: short stacking energy: -124.596 Base-Backbone interact. energy: -0.064 local terms energy: -137.767019 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -481.338415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.338415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.020002 (E_RNA) where: Base-Base interactions energy: -347.959 where: short stacking energy: -113.632 Base-Backbone interact. energy: -0.058 local terms energy: -136.003019 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -489.604356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.604356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.187052 (E_RNA) where: Base-Base interactions energy: -369.182 where: short stacking energy: -146.796 Base-Backbone interact. energy: 0.909 local terms energy: -126.914392 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -462.941967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.941967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.733106 (E_RNA) where: Base-Base interactions energy: -350.251 where: short stacking energy: -124.054 Base-Backbone interact. energy: 0.915 local terms energy: -118.397540 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -507.626899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.626899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.168833 (E_RNA) where: Base-Base interactions energy: -383.207 where: short stacking energy: -139.810 Base-Backbone interact. energy: -0.772 local terms energy: -124.190138 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -41.299 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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -372.854276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.854276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.154142 (E_RNA) where: Base-Base interactions energy: -274.730 where: short stacking energy: -96.257 Base-Backbone interact. energy: -0.497 local terms energy: -104.926713 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 7.300 (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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -494.039416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.039416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.838595 (E_RNA) where: Base-Base interactions energy: -359.806 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.964 local terms energy: -136.068014 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -42.128 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: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -405.311218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.311218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.540346 (E_RNA) where: Base-Base interactions energy: -300.255 where: short stacking energy: -101.148 Base-Backbone interact. energy: -0.008 local terms energy: -110.821738 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -422.956734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.956734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.275447 (E_RNA) where: Base-Base interactions energy: -321.818 where: short stacking energy: -117.496 Base-Backbone interact. energy: 0.903 local terms energy: -111.794267 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -430.101227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.101227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.047264 (E_RNA) where: Base-Base interactions energy: -318.441 where: short stacking energy: -112.676 Base-Backbone interact. energy: -0.804 local terms energy: -118.801903 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 7.946 (S_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: -498.971074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.971074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.874396 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -123.796 Base-Backbone interact. energy: -0.016 local terms energy: -121.126668 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -31.910 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: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -481.020635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.020635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.236510 (E_RNA) where: Base-Base interactions energy: -362.564 where: short stacking energy: -140.766 Base-Backbone interact. energy: 0.313 local terms energy: -127.845154 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -491.835365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.835365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.884119 (E_RNA) where: Base-Base interactions energy: -363.887 where: short stacking energy: -134.574 Base-Backbone interact. energy: -0.013 local terms energy: -134.984237 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -526.825508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.825508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.554180 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.009 local terms energy: -132.548455 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -467.177226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.177226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.267212 (E_RNA) where: Base-Base interactions energy: -348.319 where: short stacking energy: -113.954 Base-Backbone interact. energy: -0.258 local terms energy: -119.689421 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -506.211960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.211960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.708473 (E_RNA) where: Base-Base interactions energy: -368.175 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.348 local terms energy: -142.185643 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -40.942 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -435.126560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.126560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.006288 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -108.799 Base-Backbone interact. energy: -0.408 local terms energy: -122.078062 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -439.777274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.777274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.960025 (E_RNA) where: Base-Base interactions energy: -317.128 where: short stacking energy: -129.540 Base-Backbone interact. energy: -0.279 local terms energy: -132.553179 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 10.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -398.939248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.939248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.632646 (E_RNA) where: Base-Base interactions energy: -304.106 where: short stacking energy: -106.911 Base-Backbone interact. energy: 1.833 local terms energy: -107.360233 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 10.693 (S_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: 9 Temperature: 1.350000 Total energy: -450.348522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.348522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.245620 (E_RNA) where: Base-Base interactions energy: -349.429 where: short stacking energy: -130.259 Base-Backbone interact. energy: 0.453 local terms energy: -106.269704 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -509.301810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.301810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.229769 (E_RNA) where: Base-Base interactions energy: -381.286 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.334 local terms energy: -128.609369 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -494.887451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.887451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.041233 (E_RNA) where: Base-Base interactions energy: -363.460 where: short stacking energy: -135.095 Base-Backbone interact. energy: -0.470 local terms energy: -143.139468 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -533.385691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.385691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.987937 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -139.371 Base-Backbone interact. energy: -0.008 local terms energy: -142.213387 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -43.119 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -464.058744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.058744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.108826 (E_RNA) where: Base-Base interactions energy: -340.154 where: short stacking energy: -117.273 Base-Backbone interact. energy: -0.716 local terms energy: -129.239562 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -516.322351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.322351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.818060 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.260 local terms energy: -137.877109 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -473.245092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.245092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.231171 (E_RNA) where: Base-Base interactions energy: -350.419 where: short stacking energy: -132.170 Base-Backbone interact. energy: -0.216 local terms energy: -126.596926 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -466.207231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.207231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.400938 (E_RNA) where: Base-Base interactions energy: -339.075 where: short stacking energy: -127.712 Base-Backbone interact. energy: -0.529 local terms energy: -138.161172 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 11.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -434.436244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.436244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.345099 (E_RNA) where: Base-Base interactions energy: -326.235 where: short stacking energy: -129.051 Base-Backbone interact. energy: -0.398 local terms energy: -115.712392 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 7.909 (S_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: 10 Temperature: 1.300000 Total energy: -453.749207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.749207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.956766 (E_RNA) where: Base-Base interactions energy: -337.621 where: short stacking energy: -128.465 Base-Backbone interact. energy: -0.213 local terms energy: -125.123543 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 9.208 (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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -387.887815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.887815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.237213 (E_RNA) where: Base-Base interactions energy: -284.230 where: short stacking energy: -102.368 Base-Backbone interact. energy: 0.951 local terms energy: -110.958447 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -519.887993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.887993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.721966 (E_RNA) where: Base-Base interactions energy: -382.405 where: short stacking energy: -129.889 Base-Backbone interact. energy: -0.021 local terms energy: -139.414729 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -556.084538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.084538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.472621 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.001 local terms energy: -147.356769 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -43.024 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: 11 Temperature: 1.000000 Total energy: -500.871541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.871541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.736098 (E_RNA) where: Base-Base interactions energy: -368.818 where: short stacking energy: -134.481 Base-Backbone interact. energy: -1.263 local terms energy: -132.655301 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -35.097 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: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -518.118179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.118179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.541277 (E_RNA) where: Base-Base interactions energy: -376.352 where: short stacking energy: -135.989 Base-Backbone interact. energy: -0.186 local terms energy: -142.004078 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -42.034 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -469.160775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.160775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.181369 (E_RNA) where: Base-Base interactions energy: -351.604 where: short stacking energy: -122.721 Base-Backbone interact. energy: 0.307 local terms energy: -123.884556 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -476.863894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.863894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.510204 (E_RNA) where: Base-Base interactions energy: -351.521 where: short stacking energy: -133.136 Base-Backbone interact. energy: -0.767 local terms energy: -134.222364 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 9.646 (S_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: 11 Temperature: 1.200000 Total energy: -486.558208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.558208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.164796 (E_RNA) where: Base-Base interactions energy: -371.147 where: short stacking energy: -130.794 Base-Backbone interact. energy: -0.818 local terms energy: -117.200077 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -458.806390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.806390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.786676 (E_RNA) where: Base-Base interactions energy: -339.803 where: short stacking energy: -126.151 Base-Backbone interact. energy: -0.762 local terms energy: -125.810681 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -448.045775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.045775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.464095 (E_RNA) where: Base-Base interactions energy: -327.232 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.887 local terms energy: -127.349387 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -409.266543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.266543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.312589 (E_RNA) where: Base-Base interactions energy: -300.396 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.015 local terms energy: -115.901833 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -558.542646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.542646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.165373 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.002 local terms energy: -154.765207 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -45.508 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: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -514.264847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.264847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.760132 (E_RNA) where: Base-Base interactions energy: -370.397 where: short stacking energy: -131.241 Base-Backbone interact. energy: -0.019 local terms energy: -146.344603 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -35.372 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: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -542.250734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.250734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.295603 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -150.166 Base-Backbone interact. energy: 1.688 local terms energy: -138.936972 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -486.790858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.790858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.976221 (E_RNA) where: Base-Base interactions energy: -360.249 where: short stacking energy: -125.715 Base-Backbone interact. energy: 1.656 local terms energy: -133.730961 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -32.222 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -486.680552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.680552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.103824 (E_RNA) where: Base-Base interactions energy: -353.763 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.985 local terms energy: -137.356689 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -458.402251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.402251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.830420 (E_RNA) where: Base-Base interactions energy: -332.598 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.428 local terms energy: -133.804135 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -485.920973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.920973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.356836 (E_RNA) where: Base-Base interactions energy: -362.709 where: short stacking energy: -123.061 Base-Backbone interact. energy: -0.114 local terms energy: -124.533731 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -465.894099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.894099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.302081 (E_RNA) where: Base-Base interactions energy: -352.061 where: short stacking energy: -131.633 Base-Backbone interact. energy: -0.054 local terms energy: -123.422282 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 8.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -453.553390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.553390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.041518 (E_RNA) where: Base-Base interactions energy: -339.881 where: short stacking energy: -124.909 Base-Backbone interact. energy: -1.184 local terms energy: -120.346313 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -424.067138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.067138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.770604 (E_RNA) where: Base-Base interactions energy: -311.899 where: short stacking energy: -110.597 Base-Backbone interact. energy: -0.003 local terms energy: -120.868127 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 8.703 (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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -560.130640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.130640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.638214 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.000 local terms energy: -157.531567 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -544.677275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.677275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.679068 (E_RNA) where: Base-Base interactions energy: -398.869 where: short stacking energy: -149.566 Base-Backbone interact. energy: -0.842 local terms energy: -145.967879 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -42.933 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -495.945543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.945543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.130757 (E_RNA) where: Base-Base interactions energy: -364.148 where: short stacking energy: -119.252 Base-Backbone interact. energy: -0.270 local terms energy: -132.713345 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -505.986335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.986335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.730364 (E_RNA) where: Base-Base interactions energy: -374.745 where: short stacking energy: -139.909 Base-Backbone interact. energy: 0.651 local terms energy: -137.635951 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 5.744 (S_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: 13 Temperature: 1.100000 Total energy: -483.547575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.547575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.595043 (E_RNA) where: Base-Base interactions energy: -360.311 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.449 local terms energy: -127.835347 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -500.496525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.496525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.944912 (E_RNA) where: Base-Base interactions energy: -367.914 where: short stacking energy: -130.222 Base-Backbone interact. energy: -0.377 local terms energy: -136.653186 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -454.892441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.892441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.754535 (E_RNA) where: Base-Base interactions energy: -338.992 where: short stacking energy: -115.202 Base-Backbone interact. energy: 0.182 local terms energy: -121.945262 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -466.109774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.109774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.906334 (E_RNA) where: Base-Base interactions energy: -352.256 where: short stacking energy: -136.795 Base-Backbone interact. energy: 1.229 local terms energy: -122.879869 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -463.457031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.457031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.657845 (E_RNA) where: Base-Base interactions energy: -340.216 where: short stacking energy: -132.810 Base-Backbone interact. energy: -0.947 local terms energy: -126.520469 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -410.916557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.916557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.742737 (E_RNA) where: Base-Base interactions energy: -300.765 where: short stacking energy: -116.775 Base-Backbone interact. energy: -0.102 local terms energy: -119.875605 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 9.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -546.677782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.677782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.325255 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.145 local terms energy: -141.024129 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -556.577847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.577847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.844037 (E_RNA) where: Base-Base interactions energy: -409.334 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.091 local terms energy: -149.419052 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -44.118 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: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -516.179878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.179878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.784451 (E_RNA) where: Base-Base interactions energy: -369.154 where: short stacking energy: -136.660 Base-Backbone interact. energy: 0.050 local terms energy: -150.680891 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -496.492127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.492127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.361486 (E_RNA) where: Base-Base interactions energy: -371.301 where: short stacking energy: -123.313 Base-Backbone interact. energy: -0.007 local terms energy: -127.053312 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -505.618995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.618995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.894217 (E_RNA) where: Base-Base interactions energy: -368.577 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.368 local terms energy: -142.949995 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 6.275 (S_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: 14 Temperature: 1.150000 Total energy: -471.458483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.458483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.914739 (E_RNA) where: Base-Base interactions energy: -356.537 where: short stacking energy: -126.267 Base-Backbone interact. energy: -0.305 local terms energy: -120.072878 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -474.253323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.253323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.566285 (E_RNA) where: Base-Base interactions energy: -354.781 where: short stacking energy: -133.284 Base-Backbone interact. energy: -0.251 local terms energy: -123.534649 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -433.399307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.399307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.565129 (E_RNA) where: Base-Base interactions energy: -311.517 where: short stacking energy: -111.642 Base-Backbone interact. energy: -0.014 local terms energy: -125.034244 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 3.166 (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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -445.537398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.537398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.583826 (E_RNA) where: Base-Base interactions energy: -331.314 where: short stacking energy: -122.481 Base-Backbone interact. energy: -0.440 local terms energy: -122.829688 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -446.937800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.937800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.893501 (E_RNA) where: Base-Base interactions energy: -333.905 where: short stacking energy: -126.945 Base-Backbone interact. energy: 0.534 local terms energy: -122.015076 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -554.240288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.240288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.824549 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.081 local terms energy: -157.181487 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -44.425 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: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -563.937396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.937396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.585401 (E_RNA) where: Base-Base interactions energy: -413.897 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.020 local terms energy: -152.669044 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -507.899200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.899200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.586248 (E_RNA) where: Base-Base interactions energy: -367.245 where: short stacking energy: -142.393 Base-Backbone interact. energy: -0.075 local terms energy: -148.266363 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -508.967814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.967814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.205930 (E_RNA) where: Base-Base interactions energy: -366.681 where: short stacking energy: -138.155 Base-Backbone interact. energy: -0.237 local terms energy: -147.287984 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -479.091295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.091295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.311141 (E_RNA) where: Base-Base interactions energy: -339.545 where: short stacking energy: -131.994 Base-Backbone interact. energy: -0.195 local terms energy: -145.571075 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -481.447618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.447618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.237251 (E_RNA) where: Base-Base interactions energy: -344.852 where: short stacking energy: -125.717 Base-Backbone interact. energy: -0.395 local terms energy: -140.990232 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -475.607557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.607557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.830209 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.336 local terms energy: -121.900101 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -424.341937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.341937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.058447 (E_RNA) where: Base-Base interactions energy: -297.168 where: short stacking energy: -106.699 Base-Backbone interact. energy: -0.047 local terms energy: -135.843686 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -444.165123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.165123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.472272 (E_RNA) where: Base-Base interactions energy: -329.401 where: short stacking energy: -127.859 Base-Backbone interact. energy: 1.676 local terms energy: -124.882646 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -445.806362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.806362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.863078 (E_RNA) where: Base-Base interactions energy: -335.339 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.584 local terms energy: -117.054060 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -571.466387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.466387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.049551 (E_RNA) where: Base-Base interactions energy: -415.938 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.026 local terms energy: -156.086167 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -46.385 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: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -538.283609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.283609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.121529 (E_RNA) where: Base-Base interactions energy: -400.607 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.326 local terms energy: -139.040355 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -513.448024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.448024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.806432 (E_RNA) where: Base-Base interactions energy: -376.835 where: short stacking energy: -141.106 Base-Backbone interact. energy: -0.792 local terms energy: -141.179636 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -512.226693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.226693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.278518 (E_RNA) where: Base-Base interactions energy: -373.382 where: short stacking energy: -137.428 Base-Backbone interact. energy: 0.072 local terms energy: -142.968432 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -492.591148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.591148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.242623 (E_RNA) where: Base-Base interactions energy: -361.413 where: short stacking energy: -125.834 Base-Backbone interact. energy: 3.679 local terms energy: -138.508595 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -35.650 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -488.930024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.930024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.923877 (E_RNA) where: Base-Base interactions energy: -370.988 where: short stacking energy: -130.202 Base-Backbone interact. energy: -1.043 local terms energy: -122.892645 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -485.813344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.813344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.353905 (E_RNA) where: Base-Base interactions energy: -359.232 where: short stacking energy: -134.810 Base-Backbone interact. energy: -0.660 local terms energy: -133.462252 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 7.541 (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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -436.705708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.705708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.259151 (E_RNA) where: Base-Base interactions energy: -322.537 where: short stacking energy: -132.130 Base-Backbone interact. energy: 0.631 local terms energy: -122.352901 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 7.553 (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: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -457.892641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.892641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.457997 (E_RNA) where: Base-Base interactions energy: -336.387 where: short stacking energy: -122.538 Base-Backbone interact. energy: -0.854 local terms energy: -125.217202 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -422.007381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.007381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.330460 (E_RNA) where: Base-Base interactions energy: -298.255 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.073 local terms energy: -132.002327 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -574.538948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675211 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.123 local terms energy: -151.069642 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -43.992 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -549.143587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.143587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.267351 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.099 local terms energy: -155.177822 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -505.512632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.512632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.847801 (E_RNA) where: Base-Base interactions energy: -367.981 where: short stacking energy: -140.424 Base-Backbone interact. energy: -1.535 local terms energy: -147.331657 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 11.335 (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: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -496.825079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.825079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.998440 (E_RNA) where: Base-Base interactions energy: -370.218 where: short stacking energy: -142.266 Base-Backbone interact. energy: -0.428 local terms energy: -132.352465 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -459.415062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.415062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.018990 (E_RNA) where: Base-Base interactions energy: -336.693 where: short stacking energy: -125.767 Base-Backbone interact. energy: 0.250 local terms energy: -127.575767 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -487.663287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.663287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.249304 (E_RNA) where: Base-Base interactions energy: -357.997 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.587 local terms energy: -136.666265 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 7.586 (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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -472.860751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.860751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.039709 (E_RNA) where: Base-Base interactions energy: -346.824 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.423 local terms energy: -127.792695 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -38.759 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -456.911193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.911193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.005479 (E_RNA) where: Base-Base interactions energy: -335.166 where: short stacking energy: -131.745 Base-Backbone interact. energy: -1.427 local terms energy: -126.412311 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -403.138985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.138985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.806204 (E_RNA) where: Base-Base interactions energy: -295.634 where: short stacking energy: -102.422 Base-Backbone interact. energy: -0.882 local terms energy: -110.290115 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -27.615 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: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -426.118099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.118099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.466515 (E_RNA) where: Base-Base interactions energy: -311.247 where: short stacking energy: -124.772 Base-Backbone interact. energy: -0.176 local terms energy: -120.043700 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -557.123079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.123079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.528261 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.103 local terms energy: -155.451991 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 3.405 (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: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -563.790775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.909140 (E_RNA) where: Base-Base interactions energy: -413.466 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.002 local terms energy: -150.441223 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -45.589 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: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -516.510037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.510037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.927613 (E_RNA) where: Base-Base interactions energy: -384.090 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.573 local terms energy: -139.264753 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 7.418 (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: 18 Temperature: 1.050000 Total energy: -505.036352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.036352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.912657 (E_RNA) where: Base-Base interactions energy: -362.260 where: short stacking energy: -131.046 Base-Backbone interact. energy: -1.787 local terms energy: -147.864787 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 6.876 (S_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: 18 Temperature: 1.100000 Total energy: -498.195357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.195357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.639537 (E_RNA) where: Base-Base interactions energy: -358.034 where: short stacking energy: -127.521 Base-Backbone interact. energy: -1.737 local terms energy: -141.146090 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -464.777264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.777264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.599966 (E_RNA) where: Base-Base interactions energy: -338.791 where: short stacking energy: -131.007 Base-Backbone interact. energy: -0.468 local terms energy: -132.435178 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -474.288809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.288809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.111976 (E_RNA) where: Base-Base interactions energy: -351.829 where: short stacking energy: -132.052 Base-Backbone interact. energy: -0.346 local terms energy: -125.936594 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -433.120822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.120822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.086264 (E_RNA) where: Base-Base interactions energy: -308.221 where: short stacking energy: -121.205 Base-Backbone interact. energy: -0.698 local terms energy: -130.167821 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -425.557122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.557122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.523814 (E_RNA) where: Base-Base interactions energy: -309.435 where: short stacking energy: -117.046 Base-Backbone interact. energy: 0.142 local terms energy: -123.231036 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -435.669944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.669944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.328446 (E_RNA) where: Base-Base interactions energy: -311.826 where: short stacking energy: -114.056 Base-Backbone interact. energy: -0.941 local terms energy: -129.561910 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -555.561394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.561394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.540177 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -149.171 Base-Backbone interact. energy: 0.665 local terms energy: -156.517830 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -563.529650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.529650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.330157 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.001 local terms energy: -153.867770 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -524.503349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.503349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.854452 (E_RNA) where: Base-Base interactions energy: -384.751 where: short stacking energy: -138.355 Base-Backbone interact. energy: -0.662 local terms energy: -142.441602 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -40.283 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: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -522.040287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.040287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.627995 (E_RNA) where: Base-Base interactions energy: -373.898 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.541 local terms energy: -151.189396 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 3.588 (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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -493.077247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.077247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.488592 (E_RNA) where: Base-Base interactions energy: -356.785 where: short stacking energy: -133.836 Base-Backbone interact. energy: 0.264 local terms energy: -138.967419 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -39.424 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: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -458.940249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.940249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.287096 (E_RNA) where: Base-Base interactions energy: -337.273 where: short stacking energy: -125.061 Base-Backbone interact. energy: 0.366 local terms energy: -130.311194 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -458.850822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.850822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.482503 (E_RNA) where: Base-Base interactions energy: -334.292 where: short stacking energy: -126.473 Base-Backbone interact. energy: -1.541 local terms energy: -125.649805 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -430.869946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.869946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.024745 (E_RNA) where: Base-Base interactions energy: -324.437 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.014 local terms energy: -113.574121 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -471.108097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.108097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.548119 (E_RNA) where: Base-Base interactions energy: -339.655 where: short stacking energy: -114.331 Base-Backbone interact. energy: 0.437 local terms energy: -137.329962 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -457.919224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.919224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.813708 (E_RNA) where: Base-Base interactions energy: -328.868 where: short stacking energy: -131.858 Base-Backbone interact. energy: -0.659 local terms energy: -131.286367 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -567.649559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.649559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.757336 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.270 local terms energy: -152.151285 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 4.108 (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: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -562.611567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.611567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986368 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.012 local terms energy: -154.674625 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -519.493072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.493072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.981842 (E_RNA) where: Base-Base interactions energy: -377.245 where: short stacking energy: -143.890 Base-Backbone interact. energy: -0.010 local terms energy: -144.727415 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -40.489 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -499.574201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.574201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.722949 (E_RNA) where: Base-Base interactions energy: -354.329 where: short stacking energy: -138.242 Base-Backbone interact. energy: -1.090 local terms energy: -150.304286 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -495.700432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.700432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.932455 (E_RNA) where: Base-Base interactions energy: -356.567 where: short stacking energy: -129.944 Base-Backbone interact. energy: -0.571 local terms energy: -141.794102 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -475.356215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.356215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.167213 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -124.545 Base-Backbone interact. energy: -0.226 local terms energy: -118.416230 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -451.991787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.991787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.226888 (E_RNA) where: Base-Base interactions energy: -332.646 where: short stacking energy: -111.638 Base-Backbone interact. energy: -0.748 local terms energy: -120.899247 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -440.291254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.291254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.399703 (E_RNA) where: Base-Base interactions energy: -323.035 where: short stacking energy: -119.379 Base-Backbone interact. energy: -0.161 local terms energy: -124.203694 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -501.028160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.028160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.335335 (E_RNA) where: Base-Base interactions energy: -385.344 where: short stacking energy: -143.959 Base-Backbone interact. energy: 6.668 local terms energy: -122.659415 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -421.910559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.910559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.221674 (E_RNA) where: Base-Base interactions energy: -323.155 where: short stacking energy: -122.409 Base-Backbone interact. energy: 3.928 local terms energy: -109.994385 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -571.687059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.108348 (E_RNA) where: Base-Base interactions energy: -420.545 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.050 local terms energy: -154.512613 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -45.266 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: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -529.681518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.681518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.490013 (E_RNA) where: Base-Base interactions energy: -387.995 where: short stacking energy: -146.359 Base-Backbone interact. energy: 0.201 local terms energy: -144.696592 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -556.786533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.786533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.281280 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.003 local terms energy: -154.173314 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -47.983 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -495.254314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.254314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.734824 (E_RNA) where: Base-Base interactions energy: -364.627 where: short stacking energy: -130.895 Base-Backbone interact. energy: 0.492 local terms energy: -135.599190 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -36.503 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: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -499.061686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.061686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.627630 (E_RNA) where: Base-Base interactions energy: -365.993 where: short stacking energy: -134.608 Base-Backbone interact. energy: -0.085 local terms energy: -135.549843 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -482.947672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.947672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.081269 (E_RNA) where: Base-Base interactions energy: -353.232 where: short stacking energy: -123.480 Base-Backbone interact. energy: 1.214 local terms energy: -136.063896 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -455.458996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.458996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.324170 (E_RNA) where: Base-Base interactions energy: -337.634 where: short stacking energy: -115.240 Base-Backbone interact. energy: -0.153 local terms energy: -122.536643 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -541.131405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.131405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.333457 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.049 local terms energy: -143.281211 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -473.224675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.224675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.304978 (E_RNA) where: Base-Base interactions energy: -349.678 where: short stacking energy: -118.467 Base-Backbone interact. energy: -0.266 local terms energy: -124.360728 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -476.178276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.178276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.702339 (E_RNA) where: Base-Base interactions energy: -361.453 where: short stacking energy: -134.529 Base-Backbone interact. energy: -1.155 local terms energy: -115.093865 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -570.487185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.487185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.184684 (E_RNA) where: Base-Base interactions energy: -418.236 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.095 local terms energy: -155.853433 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -535.222796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.405651 (E_RNA) where: Base-Base interactions energy: -391.382 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.037 local terms energy: -144.986417 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -556.219900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.219900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960347 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.001 local terms energy: -158.093714 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -46.337 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: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -497.180454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.180454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.584590 (E_RNA) where: Base-Base interactions energy: -363.307 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.361 local terms energy: -144.916221 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -501.432791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.432791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.993925 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -137.225 Base-Backbone interact. energy: 0.623 local terms energy: -136.269995 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -487.048404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.048404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.525357 (E_RNA) where: Base-Base interactions energy: -369.829 where: short stacking energy: -137.271 Base-Backbone interact. energy: 0.650 local terms energy: -120.346432 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -550.719561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.719561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.193049 (E_RNA) where: Base-Base interactions energy: -408.436 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.015 local terms energy: -142.742594 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -454.132567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.132567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.596346 (E_RNA) where: Base-Base interactions energy: -329.387 where: short stacking energy: -128.964 Base-Backbone interact. energy: 1.479 local terms energy: -133.687684 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -452.652212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.652212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.508692 (E_RNA) where: Base-Base interactions energy: -324.599 where: short stacking energy: -114.267 Base-Backbone interact. energy: -1.193 local terms energy: -133.716383 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -441.702220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.702220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.391042 (E_RNA) where: Base-Base interactions energy: -333.079 where: short stacking energy: -119.164 Base-Backbone interact. energy: -0.159 local terms energy: -112.152340 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -4.243 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 3.689 (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: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -570.829738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.829738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.676207 (E_RNA) where: Base-Base interactions energy: -416.644 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.092 local terms energy: -156.940703 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -45.650 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: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -564.523460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.523460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.053268 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.003 local terms energy: -160.077831 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -528.893015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.893015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.796397 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -142.739 Base-Backbone interact. energy: 2.264 local terms energy: -144.682481 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -506.954523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.954523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.688322 (E_RNA) where: Base-Base interactions energy: -374.980 where: short stacking energy: -131.188 Base-Backbone interact. energy: -0.017 local terms energy: -133.691823 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -34.896 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -475.854209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.854209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.940499 (E_RNA) where: Base-Base interactions energy: -345.237 where: short stacking energy: -135.099 Base-Backbone interact. energy: -1.207 local terms energy: -138.496505 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 9.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -559.507368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.507368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716884 (E_RNA) where: Base-Base interactions energy: -406.866 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.080 local terms energy: -152.770891 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -485.371059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.371059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.926926 (E_RNA) where: Base-Base interactions energy: -362.067 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.550 local terms energy: -127.310524 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -475.987397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.987397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.184873 (E_RNA) where: Base-Base interactions energy: -339.938 where: short stacking energy: -124.335 Base-Backbone interact. energy: -0.043 local terms energy: -140.571249 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -406.934068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.934068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.646263 (E_RNA) where: Base-Base interactions energy: -302.264 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.256 local terms energy: -114.126230 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -33.476 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -443.000097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.000097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.167455 (E_RNA) where: Base-Base interactions energy: -330.731 where: short stacking energy: -121.482 Base-Backbone interact. energy: -0.162 local terms energy: -115.273617 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -575.601255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.601255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829153 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.002 local terms energy: -149.996688 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -569.573368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.573368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.038003 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.054 local terms energy: -159.540327 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -506.759367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.759367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.067334 (E_RNA) where: Base-Base interactions energy: -363.083 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.272 local terms energy: -148.711954 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 5.308 (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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -531.447455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.447455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.203773 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.187 local terms energy: -142.823980 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -570.437583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.437583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.826913 (E_RNA) where: Base-Base interactions energy: -414.858 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.005 local terms energy: -155.963940 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -469.258017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.258017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.723808 (E_RNA) where: Base-Base interactions energy: -351.204 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.875 local terms energy: -121.645327 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -547.374281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.374281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.787208 (E_RNA) where: Base-Base interactions energy: -396.292 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.125 local terms energy: -151.370272 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -451.083283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.083283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.117357 (E_RNA) where: Base-Base interactions energy: -345.597 where: short stacking energy: -115.567 Base-Backbone interact. energy: -0.116 local terms energy: -109.690173 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -448.125639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.125639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.779162 (E_RNA) where: Base-Base interactions energy: -327.435 where: short stacking energy: -118.345 Base-Backbone interact. energy: -0.028 local terms energy: -124.317075 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -392.834185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.834185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.252152 (E_RNA) where: Base-Base interactions energy: -292.380 where: short stacking energy: -114.324 Base-Backbone interact. energy: 0.876 local terms energy: -110.748330 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 9.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -575.149959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345152 (E_RNA) where: Base-Base interactions energy: -423.902 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.002 local terms energy: -151.440521 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -49.014 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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -566.859108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.859108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.062159 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.061 local terms energy: -153.811482 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -517.019143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.019143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.751819 (E_RNA) where: Base-Base interactions energy: -380.687 where: short stacking energy: -133.758 Base-Backbone interact. energy: 5.260 local terms energy: -143.324929 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -566.014259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.014259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373878 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.419 local terms energy: -145.185589 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -514.767037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.767037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.265477 (E_RNA) where: Base-Base interactions energy: -388.571 where: short stacking energy: -143.956 Base-Backbone interact. energy: 1.961 local terms energy: -128.655283 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -566.638253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.638253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.082451 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.012 local terms energy: -153.431180 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -468.054338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.054338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.903847 (E_RNA) where: Base-Base interactions energy: -334.832 where: short stacking energy: -119.113 Base-Backbone interact. energy: -1.160 local terms energy: -136.911748 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 4.850 (S_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: 25 Temperature: 1.250000 Total energy: -458.527995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.527995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.277783 (E_RNA) where: Base-Base interactions energy: -339.122 where: short stacking energy: -120.405 Base-Backbone interact. energy: 1.637 local terms energy: -123.792910 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -457.082276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.082276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.082831 (E_RNA) where: Base-Base interactions energy: -324.811 where: short stacking energy: -113.201 Base-Backbone interact. energy: -0.227 local terms energy: -138.045226 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -400.311169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.311169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.090432 (E_RNA) where: Base-Base interactions energy: -274.529 where: short stacking energy: -94.040 Base-Backbone interact. energy: -0.169 local terms energy: -129.392260 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -576.393803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.393803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.413889 (E_RNA) where: Base-Base interactions energy: -412.863 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.093 local terms energy: -167.457786 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -567.982717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.982717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483906 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.006 local terms energy: -151.109487 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -50.153 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: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -575.249898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.249898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.821053 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.010 local terms energy: -153.948340 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.630 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: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -510.747847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.747847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.390293 (E_RNA) where: Base-Base interactions energy: -377.060 where: short stacking energy: -136.295 Base-Backbone interact. energy: -0.248 local terms energy: -135.081915 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -574.547918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.712730 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.000 local terms energy: -146.929488 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -52.111 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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -520.137611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.137611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.233982 (E_RNA) where: Base-Base interactions energy: -383.370 where: short stacking energy: -139.654 Base-Backbone interact. energy: 1.190 local terms energy: -139.053223 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -38.790 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: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -454.408393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.408393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.322586 (E_RNA) where: Base-Base interactions energy: -337.454 where: short stacking energy: -125.691 Base-Backbone interact. energy: -0.579 local terms energy: -119.290000 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -461.070121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.070121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.031059 (E_RNA) where: Base-Base interactions energy: -353.342 where: short stacking energy: -134.208 Base-Backbone interact. energy: -0.006 local terms energy: -114.739492 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -464.473537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.473537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.839735 (E_RNA) where: Base-Base interactions energy: -358.271 where: short stacking energy: -130.810 Base-Backbone interact. energy: -0.021 local terms energy: -108.547787 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -436.633388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.633388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.195972 (E_RNA) where: Base-Base interactions energy: -325.935 where: short stacking energy: -121.290 Base-Backbone interact. energy: -0.131 local terms energy: -114.129626 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -573.181620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.181620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.073188 (E_RNA) where: Base-Base interactions energy: -422.021 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.011 local terms energy: -154.041645 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 2.892 (S_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: 27 Temperature: 0.950000 Total energy: -582.427029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.427029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.941618 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.003 local terms energy: -162.272874 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.042 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: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -574.195224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.195224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.475890 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.589 local terms energy: -149.028993 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.932 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -580.654948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.654948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.243213 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.001 local terms energy: -160.652211 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -51.113 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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -505.609910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.609910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.309051 (E_RNA) where: Base-Base interactions energy: -370.662 where: short stacking energy: -133.666 Base-Backbone interact. energy: -0.846 local terms energy: -136.800913 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -491.715520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.715520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.314522 (E_RNA) where: Base-Base interactions energy: -360.300 where: short stacking energy: -134.580 Base-Backbone interact. energy: 0.945 local terms energy: -133.959806 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -453.057270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.057270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.346771 (E_RNA) where: Base-Base interactions energy: -317.428 where: short stacking energy: -103.064 Base-Backbone interact. energy: -0.343 local terms energy: -138.575879 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -477.287193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.287193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.660262 (E_RNA) where: Base-Base interactions energy: -369.474 where: short stacking energy: -134.372 Base-Backbone interact. energy: -0.168 local terms energy: -113.018085 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -446.206861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.206861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.503105 (E_RNA) where: Base-Base interactions energy: -329.530 where: short stacking energy: -117.997 Base-Backbone interact. energy: -0.079 local terms energy: -122.613877 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 5.296 (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: 27 Temperature: 1.350000 Total energy: -479.386581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.386581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.246136 (E_RNA) where: Base-Base interactions energy: -363.723 where: short stacking energy: -143.681 Base-Backbone interact. energy: 0.622 local terms energy: -123.145185 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -593.164370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.164370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.383526 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.001 local terms energy: -165.895778 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.164 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: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -563.664196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.889221 (E_RNA) where: Base-Base interactions energy: -408.382 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.521 local terms energy: -154.986193 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -45.553 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -587.485344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.485344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754665 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.000 local terms energy: -158.441707 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.573 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: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -565.936079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.936079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.148449 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.055 local terms energy: -154.656647 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -519.525473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.525473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.431246 (E_RNA) where: Base-Base interactions energy: -379.773 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.809 local terms energy: -140.849627 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -40.196 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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -517.814806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.814806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.685752 (E_RNA) where: Base-Base interactions energy: -381.991 where: short stacking energy: -139.234 Base-Backbone interact. energy: 0.486 local terms energy: -138.180754 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -489.062359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.062359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.124247 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.332 local terms energy: -122.209630 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -451.104453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.104453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.218543 (E_RNA) where: Base-Base interactions energy: -332.568 where: short stacking energy: -117.306 Base-Backbone interact. energy: 1.101 local terms energy: -121.751508 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -478.560529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.560529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.079908 (E_RNA) where: Base-Base interactions energy: -367.899 where: short stacking energy: -130.385 Base-Backbone interact. energy: 0.446 local terms energy: -116.626800 where: bonds (distance) C4'-P energy: -9.009 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 5.519 (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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -437.309486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.309486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.203674 (E_RNA) where: Base-Base interactions energy: -328.340 where: short stacking energy: -116.093 Base-Backbone interact. energy: -0.388 local terms energy: -119.521119 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -595.424355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.568572 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.085 local terms energy: -167.468173 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -591.213561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.213561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.752169 (E_RNA) where: Base-Base interactions energy: -432.933 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.001 local terms energy: -158.818252 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -568.444541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.444541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.483023 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.202 local terms energy: -154.083844 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -571.698206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.698206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226195 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.002 local terms energy: -146.172532 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -510.006347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.006347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.633692 (E_RNA) where: Base-Base interactions energy: -385.389 where: short stacking energy: -143.864 Base-Backbone interact. energy: 0.266 local terms energy: -128.511283 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -477.060908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.060908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.104873 (E_RNA) where: Base-Base interactions energy: -348.855 where: short stacking energy: -127.495 Base-Backbone interact. energy: -1.116 local terms energy: -135.134191 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -486.461448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.461448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.035483 (E_RNA) where: Base-Base interactions energy: -355.841 where: short stacking energy: -128.941 Base-Backbone interact. energy: 1.510 local terms energy: -132.705155 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -501.981386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.981386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.730763 (E_RNA) where: Base-Base interactions energy: -375.686 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.714 local terms energy: -128.331345 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -437.161945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.161945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.384442 (E_RNA) where: Base-Base interactions energy: -324.658 where: short stacking energy: -114.277 Base-Backbone interact. energy: -1.084 local terms energy: -115.642272 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -428.452148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.452148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.071342 (E_RNA) where: Base-Base interactions energy: -313.615 where: short stacking energy: -110.398 Base-Backbone interact. energy: 0.106 local terms energy: -123.562012 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 8.619 (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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -596.234065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.234065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732352 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.126 local terms energy: -170.276961 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -588.659105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.659105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025092 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.576 local terms energy: -162.669409 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -560.363993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.890166 (E_RNA) where: Base-Base interactions energy: -413.687 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.057 local terms energy: -147.146318 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -43.398 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: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -577.567380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807749 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.001 local terms energy: -157.443681 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -511.798971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.798971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.144440 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -143.505 Base-Backbone interact. energy: 0.194 local terms energy: -136.024919 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -474.719300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.719300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.041696 (E_RNA) where: Base-Base interactions energy: -354.965 where: short stacking energy: -126.627 Base-Backbone interact. energy: 0.305 local terms energy: -125.381051 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -508.508304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.508304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.644592 (E_RNA) where: Base-Base interactions energy: -378.642 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.469 local terms energy: -133.533971 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -480.678891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.678891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.194769 (E_RNA) where: Base-Base interactions energy: -353.765 where: short stacking energy: -125.475 Base-Backbone interact. energy: 1.289 local terms energy: -129.718883 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -435.455924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.455924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.373998 (E_RNA) where: Base-Base interactions energy: -329.680 where: short stacking energy: -125.156 Base-Backbone interact. energy: -0.821 local terms energy: -114.873682 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 9.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -436.260907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.260907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.458390 (E_RNA) where: Base-Base interactions energy: -326.227 where: short stacking energy: -109.921 Base-Backbone interact. energy: -0.030 local terms energy: -115.201533 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -595.098103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194314 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.001 local terms energy: -160.499794 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -580.199188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.199188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.367823 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.551 local terms energy: -159.538441 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -579.935490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.935490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.387484 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.007 local terms energy: -156.747214 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -579.891319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.891319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.028016 (E_RNA) where: Base-Base interactions energy: -430.774 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.002 local terms energy: -149.252620 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -51.500 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -513.088161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.088161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.906821 (E_RNA) where: Base-Base interactions energy: -386.516 where: short stacking energy: -141.821 Base-Backbone interact. energy: 0.911 local terms energy: -128.302326 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -37.425 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: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -517.623044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.623044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.017174 (E_RNA) where: Base-Base interactions energy: -381.088 where: short stacking energy: -138.937 Base-Backbone interact. energy: -0.908 local terms energy: -136.021480 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -42.153 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: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -474.351941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.351941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.247010 (E_RNA) where: Base-Base interactions energy: -353.747 where: short stacking energy: -129.549 Base-Backbone interact. energy: 0.179 local terms energy: -124.678071 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -463.397332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.397332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.807069 (E_RNA) where: Base-Base interactions energy: -332.389 where: short stacking energy: -125.179 Base-Backbone interact. energy: -1.200 local terms energy: -139.218244 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 9.410 (S_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: 31 Temperature: 1.300000 Total energy: -476.127347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.127347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.060762 (E_RNA) where: Base-Base interactions energy: -359.098 where: short stacking energy: -130.769 Base-Backbone interact. energy: -0.764 local terms energy: -122.197988 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 5.933 (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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -419.713957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.713957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.433283 (E_RNA) where: Base-Base interactions energy: -324.035 where: short stacking energy: -114.587 Base-Backbone interact. energy: -0.704 local terms energy: -102.694163 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -7.541 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -595.145133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.145133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259491 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.004 local terms energy: -164.555520 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -51.719 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: 32 Temperature: 0.950000 Total energy: -578.709086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.709086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906646 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.206 local terms energy: -154.808252 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -591.122854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.633726 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.041 local terms energy: -162.569718 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.719 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: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -573.180597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.180597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684369 (E_RNA) where: Base-Base interactions energy: -409.051 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.002 local terms energy: -164.631552 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.567 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: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -532.064097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.064097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.625289 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.086 local terms energy: -133.417875 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -507.546181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.546181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.357290 (E_RNA) where: Base-Base interactions energy: -375.545 where: short stacking energy: -143.047 Base-Backbone interact. energy: 1.511 local terms energy: -135.322499 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -475.735571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.735571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.357260 (E_RNA) where: Base-Base interactions energy: -349.884 where: short stacking energy: -137.843 Base-Backbone interact. energy: -0.889 local terms energy: -131.840051 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -449.799482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.799482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.804701 (E_RNA) where: Base-Base interactions energy: -335.866 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.342 local terms energy: -121.596047 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -458.188153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.188153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.968031 (E_RNA) where: Base-Base interactions energy: -342.934 where: short stacking energy: -120.844 Base-Backbone interact. energy: 1.668 local terms energy: -119.701938 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -403.464079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.464079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.871210 (E_RNA) where: Base-Base interactions energy: -303.160 where: short stacking energy: -107.799 Base-Backbone interact. energy: 0.320 local terms energy: -106.031326 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -595.559766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.559766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.683204 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.002 local terms energy: -162.899714 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -51.741 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -601.511932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.511932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.830315 (E_RNA) where: Base-Base interactions energy: -432.740 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.005 local terms energy: -169.085271 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -573.220592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.220592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.474990 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.176 local terms energy: -160.426290 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -45.734 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: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -584.815346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.815346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297982 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.001 local terms energy: -154.469339 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -537.686053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.686053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.783157 (E_RNA) where: Base-Base interactions energy: -398.293 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.707 local terms energy: -141.782987 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -500.309212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.309212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.000986 (E_RNA) where: Base-Base interactions energy: -374.273 where: short stacking energy: -138.490 Base-Backbone interact. energy: -1.065 local terms energy: -128.662748 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -478.733294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.733294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.614542 (E_RNA) where: Base-Base interactions energy: -347.335 where: short stacking energy: -128.410 Base-Backbone interact. energy: -0.380 local terms energy: -132.900241 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -37.352 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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -473.844484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.844484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.282758 (E_RNA) where: Base-Base interactions energy: -371.494 where: short stacking energy: -134.920 Base-Backbone interact. energy: 1.398 local terms energy: -107.187024 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -448.642180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.642180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.563314 (E_RNA) where: Base-Base interactions energy: -331.371 where: short stacking energy: -118.358 Base-Backbone interact. energy: -0.736 local terms energy: -124.456429 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -409.038112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.038112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.915044 (E_RNA) where: Base-Base interactions energy: -296.387 where: short stacking energy: -101.860 Base-Backbone interact. energy: 2.397 local terms energy: -119.925666 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -594.291701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.291701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659778 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.002 local terms energy: -172.624133 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -587.695447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.695447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.824972 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.008 local terms energy: -165.934723 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -580.435490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.569161 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.002 local terms energy: -162.820710 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -49.130 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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -568.913714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.913714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.060426 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.284 local terms energy: -158.826015 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -46.835 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -543.349420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.349420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.333818 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.240 local terms energy: -151.943160 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -510.554450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.554450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.701302 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -135.776 Base-Backbone interact. energy: -0.079 local terms energy: -133.507995 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -491.672555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.672555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.029246 (E_RNA) where: Base-Base interactions energy: -367.403 where: short stacking energy: -132.880 Base-Backbone interact. energy: 0.571 local terms energy: -127.371339 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -465.850169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.850169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.815289 (E_RNA) where: Base-Base interactions energy: -340.611 where: short stacking energy: -123.901 Base-Backbone interact. energy: 1.814 local terms energy: -129.018286 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -432.838247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.838247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.678405 (E_RNA) where: Base-Base interactions energy: -319.895 where: short stacking energy: -113.912 Base-Backbone interact. energy: -0.279 local terms energy: -116.504369 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -443.185675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.185675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.555330 (E_RNA) where: Base-Base interactions energy: -333.569 where: short stacking energy: -125.254 Base-Backbone interact. energy: -1.048 local terms energy: -116.937591 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -601.388805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.388805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.635539 (E_RNA) where: Base-Base interactions energy: -439.296 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.003 local terms energy: -162.386111 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -588.449931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557948 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.002 local terms energy: -148.842880 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.058 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -583.620124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.878751 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.207 local terms energy: -156.343591 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.181 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: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -542.949353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.949353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.237966 (E_RNA) where: Base-Base interactions energy: -400.690 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.388 local terms energy: -144.159178 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -45.134 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: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -548.317817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.485786 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -144.394 Base-Backbone interact. energy: 0.333 local terms energy: -149.480708 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -504.932194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.932194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.399836 (E_RNA) where: Base-Base interactions energy: -380.914 where: short stacking energy: -145.281 Base-Backbone interact. energy: 0.436 local terms energy: -129.509688 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -497.342189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.342189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.192300 (E_RNA) where: Base-Base interactions energy: -365.396 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.898 local terms energy: -133.898597 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -36.393 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: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -482.077020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.077020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.481887 (E_RNA) where: Base-Base interactions energy: -355.453 where: short stacking energy: -134.464 Base-Backbone interact. energy: -1.767 local terms energy: -130.261923 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -443.812318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.812318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.687991 (E_RNA) where: Base-Base interactions energy: -327.843 where: short stacking energy: -114.102 Base-Backbone interact. energy: 0.566 local terms energy: -122.410507 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -444.966874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.966874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.510950 (E_RNA) where: Base-Base interactions energy: -326.446 where: short stacking energy: -124.819 Base-Backbone interact. energy: -1.504 local terms energy: -122.561080 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -592.702628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.702628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.814239 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -164.672 Base-Backbone interact. energy: 1.190 local terms energy: -166.291692 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -593.496898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834039 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.042 local terms energy: -167.761065 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -582.742894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.742894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.903278 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.002 local terms energy: -157.525902 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -48.368 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -547.067733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.067733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.666307 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.339 local terms energy: -149.624259 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -564.105607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.105607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.389448 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.188 local terms energy: -157.753242 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -509.914721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.914721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.484707 (E_RNA) where: Base-Base interactions energy: -372.902 where: short stacking energy: -139.367 Base-Backbone interact. energy: -0.495 local terms energy: -139.584494 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -496.945241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.945241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.803130 (E_RNA) where: Base-Base interactions energy: -374.378 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.386 local terms energy: -123.039417 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -36.019 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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -505.361276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.361276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.778425 (E_RNA) where: Base-Base interactions energy: -377.566 where: short stacking energy: -138.107 Base-Backbone interact. energy: 0.919 local terms energy: -130.132157 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -440.203891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.203891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.777667 (E_RNA) where: Base-Base interactions energy: -326.294 where: short stacking energy: -122.567 Base-Backbone interact. energy: 0.191 local terms energy: -118.675143 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -414.451432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.451432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.727975 (E_RNA) where: Base-Base interactions energy: -313.554 where: short stacking energy: -108.234 Base-Backbone interact. energy: -0.246 local terms energy: -106.927931 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -599.294260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.294260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.522397 (E_RNA) where: Base-Base interactions energy: -431.912 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.002 local terms energy: -167.608086 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -589.279130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.279130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397679 (E_RNA) where: Base-Base interactions energy: -433.115 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.575 local terms energy: -155.707277 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -49.964 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -576.003184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.003184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.180356 (E_RNA) where: Base-Base interactions energy: -421.162 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.004 local terms energy: -155.014019 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -47.359 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: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -562.941434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.281721 (E_RNA) where: Base-Base interactions energy: -413.084 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.215 local terms energy: -149.982602 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -546.216234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.216234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.432256 (E_RNA) where: Base-Base interactions energy: -398.787 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.253 local terms energy: -150.392624 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -509.954363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.954363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.491291 (E_RNA) where: Base-Base interactions energy: -365.551 where: short stacking energy: -130.744 Base-Backbone interact. energy: -2.352 local terms energy: -143.589075 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -485.261859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.261859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.731742 (E_RNA) where: Base-Base interactions energy: -362.305 where: short stacking energy: -130.765 Base-Backbone interact. energy: 0.021 local terms energy: -124.447420 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -506.307517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.307517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.879526 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.422 local terms energy: -127.545711 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -38.847 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: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -449.236712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.236712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.205496 (E_RNA) where: Base-Base interactions energy: -333.994 where: short stacking energy: -119.351 Base-Backbone interact. energy: -1.405 local terms energy: -122.806733 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 8.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -445.978834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.978834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.561574 (E_RNA) where: Base-Base interactions energy: -330.546 where: short stacking energy: -120.086 Base-Backbone interact. energy: -1.056 local terms energy: -116.960158 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -596.939732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.939732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.193858 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.615 local terms energy: -170.146244 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -592.172192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.399775 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.002 local terms energy: -159.946480 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -49.322 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: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -570.894317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.894317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685281 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.316 local terms energy: -154.586969 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -578.239563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.239563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456370 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.001 local terms energy: -156.971983 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -544.860251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.860251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.232452 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -153.388 Base-Backbone interact. energy: 1.277 local terms energy: -146.809508 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -503.971945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.971945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.748805 (E_RNA) where: Base-Base interactions energy: -380.455 where: short stacking energy: -136.646 Base-Backbone interact. energy: 7.254 local terms energy: -132.547593 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -38.426 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: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -514.337259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.337259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.461951 (E_RNA) where: Base-Base interactions energy: -381.353 where: short stacking energy: -136.993 Base-Backbone interact. energy: -0.431 local terms energy: -132.677783 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -37.885 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: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -482.351331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.351331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.618561 (E_RNA) where: Base-Base interactions energy: -360.949 where: short stacking energy: -135.887 Base-Backbone interact. energy: 3.644 local terms energy: -127.314269 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -466.848001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.848001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.521573 (E_RNA) where: Base-Base interactions energy: -343.246 where: short stacking energy: -122.792 Base-Backbone interact. energy: -1.041 local terms energy: -124.234221 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 1.674 (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: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -436.946832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.946832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.338788 (E_RNA) where: Base-Base interactions energy: -334.154 where: short stacking energy: -126.303 Base-Backbone interact. energy: 0.672 local terms energy: -109.857078 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -592.217415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.217415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728731 (E_RNA) where: Base-Base interactions energy: -431.760 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.009 local terms energy: -160.960364 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.574 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: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -590.596494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.596494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814958 (E_RNA) where: Base-Base interactions energy: -429.223 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.045 local terms energy: -161.547556 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -569.810375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.810375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.910938 (E_RNA) where: Base-Base interactions energy: -417.101 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.278 local terms energy: -152.531470 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -549.508974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.508974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964234 (E_RNA) where: Base-Base interactions energy: -401.832 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.100 local terms energy: -148.032667 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -570.203750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.203750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.871326 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.002 local terms energy: -152.357646 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.049 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: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -521.622535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.622535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.225996 (E_RNA) where: Base-Base interactions energy: -385.452 where: short stacking energy: -145.559 Base-Backbone interact. energy: 0.752 local terms energy: -137.525577 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -38.210 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: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -517.019663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.019663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.514715 (E_RNA) where: Base-Base interactions energy: -378.966 where: short stacking energy: -136.079 Base-Backbone interact. energy: 0.099 local terms energy: -138.648491 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -466.925954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.925954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.362743 (E_RNA) where: Base-Base interactions energy: -344.777 where: short stacking energy: -118.264 Base-Backbone interact. energy: 3.569 local terms energy: -128.154146 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -470.207155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.207155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.344875 (E_RNA) where: Base-Base interactions energy: -346.491 where: short stacking energy: -132.271 Base-Backbone interact. energy: 1.089 local terms energy: -129.943640 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -442.281373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.281373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.308493 (E_RNA) where: Base-Base interactions energy: -339.605 where: short stacking energy: -132.010 Base-Backbone interact. energy: -0.766 local terms energy: -109.937663 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 8.027 (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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -592.851046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.851046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.102225 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.496 local terms energy: -164.544297 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -594.841044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.841044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.099329 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.002 local terms energy: -160.150330 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -566.280369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.280369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.458715 (E_RNA) where: Base-Base interactions energy: -408.390 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.254 local terms energy: -157.815370 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -45.511 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: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -552.861689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.861689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.892185 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.557 local terms energy: -143.338679 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -565.637867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.854775 (E_RNA) where: Base-Base interactions energy: -412.524 where: short stacking energy: -157.606 Base-Backbone interact. energy: -0.007 local terms energy: -154.203858 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -510.272935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.272935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.409358 (E_RNA) where: Base-Base interactions energy: -373.579 where: short stacking energy: -138.533 Base-Backbone interact. energy: -0.847 local terms energy: -138.983536 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -479.545427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.545427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.089695 (E_RNA) where: Base-Base interactions energy: -355.551 where: short stacking energy: -124.309 Base-Backbone interact. energy: -0.317 local terms energy: -126.225483 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -504.072622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.072622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.539917 (E_RNA) where: Base-Base interactions energy: -368.660 where: short stacking energy: -127.019 Base-Backbone interact. energy: 0.188 local terms energy: -137.067104 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -452.640391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.640391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.768073 (E_RNA) where: Base-Base interactions energy: -325.420 where: short stacking energy: -110.962 Base-Backbone interact. energy: -0.088 local terms energy: -128.260115 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -34.240 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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -423.178910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.178910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.981362 (E_RNA) where: Base-Base interactions energy: -330.156 where: short stacking energy: -116.399 Base-Backbone interact. energy: 2.097 local terms energy: -103.922277 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -595.329516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487920 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.014 local terms energy: -163.796039 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -49.753 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -575.050176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.050176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.133104 (E_RNA) where: Base-Base interactions energy: -425.212 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.372 local terms energy: -149.549952 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -588.636912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.636912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.134464 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.166 local terms energy: -162.409093 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.948 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -577.929468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.934253 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.019 local terms energy: -156.501287 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -543.307407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.307407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.754229 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.976 local terms energy: -140.903881 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -515.941798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.941798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.025953 (E_RNA) where: Base-Base interactions energy: -375.924 where: short stacking energy: -138.950 Base-Backbone interact. energy: 1.240 local terms energy: -144.341078 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -40.289 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: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -478.647361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.647361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.460451 (E_RNA) where: Base-Base interactions energy: -365.886 where: short stacking energy: -131.567 Base-Backbone interact. energy: -0.170 local terms energy: -116.404094 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 3.813 (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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -505.182114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.182114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532662 (E_RNA) where: Base-Base interactions energy: -363.760 where: short stacking energy: -128.949 Base-Backbone interact. energy: -0.392 local terms energy: -141.380373 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -40.473 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: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -454.624578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.624578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.524541 (E_RNA) where: Base-Base interactions energy: -330.574 where: short stacking energy: -116.233 Base-Backbone interact. energy: -0.292 local terms energy: -124.657681 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -425.101865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.101865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.549405 (E_RNA) where: Base-Base interactions energy: -326.381 where: short stacking energy: -114.903 Base-Backbone interact. energy: -1.043 local terms energy: -113.125701 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 15.448 (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: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -596.025030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.025030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.147300 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.002 local terms energy: -162.841306 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -586.331208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.331208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483671 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.334 local terms energy: -164.159300 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -587.525349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.525349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.242209 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.000 local terms energy: -159.940443 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -573.799092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.799092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.047956 (E_RNA) where: Base-Base interactions energy: -420.775 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.007 local terms energy: -154.551475 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.249 (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: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -515.695725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.695725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.207634 (E_RNA) where: Base-Base interactions energy: -377.316 where: short stacking energy: -143.525 Base-Backbone interact. energy: -0.903 local terms energy: -138.988210 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 1.512 (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: 42 Temperature: 1.150000 Total energy: -541.230462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.230462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.316431 (E_RNA) where: Base-Base interactions energy: -402.255 where: short stacking energy: -151.377 Base-Backbone interact. energy: -0.380 local terms energy: -138.681482 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -42.979 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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -518.964782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.964782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.686172 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -151.554 Base-Backbone interact. energy: 1.317 local terms energy: -123.895944 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -39.399 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: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -473.417447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.417447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.395329 (E_RNA) where: Base-Base interactions energy: -346.646 where: short stacking energy: -122.553 Base-Backbone interact. energy: 1.519 local terms energy: -129.268159 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -418.003174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.003174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.434686 (E_RNA) where: Base-Base interactions energy: -304.228 where: short stacking energy: -109.164 Base-Backbone interact. energy: -0.982 local terms energy: -120.224973 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -454.980002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.980002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.918547 (E_RNA) where: Base-Base interactions energy: -322.851 where: short stacking energy: -119.046 Base-Backbone interact. energy: -0.351 local terms energy: -135.717199 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -35.316 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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -590.673746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.673746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.745492 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.001 local terms energy: -164.164169 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.708 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: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -591.444163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.444163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.534796 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.000 local terms energy: -166.067619 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -51.388 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: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -567.940666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.940666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.304418 (E_RNA) where: Base-Base interactions energy: -409.813 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.632 local terms energy: -157.859184 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -581.609030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.609030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.819739 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.024 local terms energy: -155.572107 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -520.958635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.958635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.378577 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.608 local terms energy: -129.267018 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -554.646660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.646660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772583 (E_RNA) where: Base-Base interactions energy: -408.209 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.276 local terms energy: -146.560396 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -514.532897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.532897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.033925 (E_RNA) where: Base-Base interactions energy: -379.091 where: short stacking energy: -136.117 Base-Backbone interact. energy: -1.127 local terms energy: -134.815667 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -37.412 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -497.581672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.581672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.553894 (E_RNA) where: Base-Base interactions energy: -369.872 where: short stacking energy: -141.293 Base-Backbone interact. energy: 5.104 local terms energy: -136.786285 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -427.885488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.885488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.118480 (E_RNA) where: Base-Base interactions energy: -324.389 where: short stacking energy: -120.890 Base-Backbone interact. energy: 0.094 local terms energy: -111.823453 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 8.233 (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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -480.196361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.196361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.757888 (E_RNA) where: Base-Base interactions energy: -349.541 where: short stacking energy: -122.784 Base-Backbone interact. energy: 1.174 local terms energy: -135.391407 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 3.562 (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: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -587.906572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.906572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.165139 (E_RNA) where: Base-Base interactions energy: -438.762 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.156 local terms energy: -149.247131 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -585.846125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.846125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893037 (E_RNA) where: Base-Base interactions energy: -432.460 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.001 local terms energy: -153.431566 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -50.646 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -585.794616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.286314 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.025 local terms energy: -155.582508 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -559.694059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.694059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.903605 (E_RNA) where: Base-Base interactions energy: -412.473 where: short stacking energy: -145.530 Base-Backbone interact. energy: -0.346 local terms energy: -147.084339 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -47.011 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: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -545.477082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.477082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.810798 (E_RNA) where: Base-Base interactions energy: -397.111 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.723 local terms energy: -147.977499 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -45.803 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: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -508.249986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.249986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.667019 (E_RNA) where: Base-Base interactions energy: -380.983 where: short stacking energy: -137.802 Base-Backbone interact. energy: 1.557 local terms energy: -131.241717 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -515.973610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.973610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.313669 (E_RNA) where: Base-Base interactions energy: -376.190 where: short stacking energy: -131.715 Base-Backbone interact. energy: 1.068 local terms energy: -141.206391 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.340 (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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -503.956003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.956003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.532916 (E_RNA) where: Base-Base interactions energy: -363.522 where: short stacking energy: -134.528 Base-Backbone interact. energy: -0.922 local terms energy: -141.088983 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -494.248465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.248465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.346696 (E_RNA) where: Base-Base interactions energy: -362.318 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.555 local terms energy: -132.473671 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -422.789094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.789094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.534275 (E_RNA) where: Base-Base interactions energy: -316.766 where: short stacking energy: -120.223 Base-Backbone interact. energy: 1.402 local terms energy: -119.170326 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 11.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -592.104781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.104781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.157773 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.001 local terms energy: -159.055378 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -584.093146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.093146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573018 (E_RNA) where: Base-Base interactions energy: -420.097 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.216 local terms energy: -164.259831 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.353 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -584.107575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.107575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.347977 (E_RNA) where: Base-Base interactions energy: -428.660 where: short stacking energy: -164.972 Base-Backbone interact. energy: 1.449 local terms energy: -157.137051 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -556.736433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.736433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838634 (E_RNA) where: Base-Base interactions energy: -417.840 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.083 local terms energy: -138.915379 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -45.735 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: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -547.851626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.851626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.661882 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.507 local terms energy: -149.196382 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -41.217 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: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -512.215345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.520422 (E_RNA) where: Base-Base interactions energy: -389.000 where: short stacking energy: -140.901 Base-Backbone interact. energy: 2.260 local terms energy: -125.780668 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -494.504467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.504467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.017912 (E_RNA) where: Base-Base interactions energy: -381.537 where: short stacking energy: -135.081 Base-Backbone interact. energy: -1.235 local terms energy: -112.245964 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -473.226690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.226690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.447907 (E_RNA) where: Base-Base interactions energy: -366.766 where: short stacking energy: -131.618 Base-Backbone interact. energy: 3.146 local terms energy: -110.828309 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -35.088 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: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -474.010273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.010273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.812614 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -131.758 Base-Backbone interact. energy: -1.084 local terms energy: -109.182246 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -422.930324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.930324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.354254 (E_RNA) where: Base-Base interactions energy: -309.293 where: short stacking energy: -112.466 Base-Backbone interact. energy: 1.860 local terms energy: -127.920635 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 12.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -594.436663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.638204 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.000 local terms energy: -161.708550 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -49.709 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: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -594.823021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.823021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107498 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.584 local terms energy: -163.252826 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -586.943201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.943201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.064312 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.039 local terms energy: -158.122391 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -561.421673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.421673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.829843 (E_RNA) where: Base-Base interactions energy: -397.683 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.102 local terms energy: -164.044431 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -548.033911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.033911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.278361 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -147.719 Base-Backbone interact. energy: -0.826 local terms energy: -144.957863 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -506.690321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.690321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.127344 (E_RNA) where: Base-Base interactions energy: -377.335 where: short stacking energy: -134.293 Base-Backbone interact. energy: 0.884 local terms energy: -131.958754 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -503.199190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.199190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.580639 (E_RNA) where: Base-Base interactions energy: -368.565 where: short stacking energy: -134.563 Base-Backbone interact. energy: 0.821 local terms energy: -135.836555 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -498.384890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.384890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.839795 (E_RNA) where: Base-Base interactions energy: -377.515 where: short stacking energy: -133.622 Base-Backbone interact. energy: -0.210 local terms energy: -123.115008 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -518.444355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.444355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.937869 (E_RNA) where: Base-Base interactions energy: -382.703 where: short stacking energy: -142.190 Base-Backbone interact. energy: 1.149 local terms energy: -137.383955 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -423.336339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.336339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.230651 (E_RNA) where: Base-Base interactions energy: -314.006 where: short stacking energy: -111.617 Base-Backbone interact. energy: -1.324 local terms energy: -117.899982 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -597.862583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.862583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.043970 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.002 local terms energy: -162.539792 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.756 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -593.642491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.090549 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.005 local terms energy: -168.123209 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -579.510266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815634 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.002 local terms energy: -151.924081 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -563.481874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.481874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147593 (E_RNA) where: Base-Base interactions energy: -410.727 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.427 local terms energy: -152.993454 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -542.118073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.301449 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -154.820 Base-Backbone interact. energy: -1.002 local terms energy: -145.197267 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -503.544449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.544449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.880989 (E_RNA) where: Base-Base interactions energy: -370.145 where: short stacking energy: -133.880 Base-Backbone interact. energy: -1.326 local terms energy: -133.410280 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -486.234532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.234532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.338430 (E_RNA) where: Base-Base interactions energy: -356.940 where: short stacking energy: -131.501 Base-Backbone interact. energy: 0.872 local terms energy: -131.269492 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -512.730600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.730600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.135488 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -140.621 Base-Backbone interact. energy: 0.017 local terms energy: -136.725529 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -487.365485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.365485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.543567 (E_RNA) where: Base-Base interactions energy: -360.900 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.839 local terms energy: -127.804567 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -425.344823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.344823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.716998 (E_RNA) where: Base-Base interactions energy: -319.980 where: short stacking energy: -112.534 Base-Backbone interact. energy: -1.154 local terms energy: -110.583332 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -595.964716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.964716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227047 (E_RNA) where: Base-Base interactions energy: -431.687 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.002 local terms energy: -164.537930 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -596.735638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.856679 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.002 local terms energy: -163.399210 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -585.659288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.659288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.981887 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.001 local terms energy: -160.432527 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -562.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.929747 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.006 local terms energy: -155.620992 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -523.672459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.672459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.089594 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -135.305 Base-Backbone interact. energy: 1.628 local terms energy: -142.972212 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -36.378 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: 48 Temperature: 1.150000 Total energy: -527.205813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.205813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.887320 (E_RNA) where: Base-Base interactions energy: -405.769 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.265 local terms energy: -124.852867 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -499.757464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.757464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.280273 (E_RNA) where: Base-Base interactions energy: -380.683 where: short stacking energy: -140.207 Base-Backbone interact. energy: -0.332 local terms energy: -119.265428 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -489.951404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.951404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.358434 (E_RNA) where: Base-Base interactions energy: -359.536 where: short stacking energy: -134.008 Base-Backbone interact. energy: 0.259 local terms energy: -134.081514 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -491.471524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.471524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.792168 (E_RNA) where: Base-Base interactions energy: -359.964 where: short stacking energy: -127.073 Base-Backbone interact. energy: 1.145 local terms energy: -133.972986 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -38.952 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: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -418.306616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.306616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.870409 (E_RNA) where: Base-Base interactions energy: -298.849 where: short stacking energy: -104.995 Base-Backbone interact. energy: -0.729 local terms energy: -127.292789 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -598.961172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.961172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.303149 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.001 local terms energy: -167.473212 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -592.974474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.974474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.762230 (E_RNA) where: Base-Base interactions energy: -432.061 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.005 local terms energy: -161.695598 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -50.643 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: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -572.482621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.145025 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.321 local terms energy: -148.808253 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -563.459098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.459098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.569906 (E_RNA) where: Base-Base interactions energy: -414.439 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.003 local terms energy: -149.127872 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -513.010076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.010076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.018347 (E_RNA) where: Base-Base interactions energy: -379.729 where: short stacking energy: -130.488 Base-Backbone interact. energy: -1.618 local terms energy: -132.671649 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -37.749 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -534.381473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576374 (E_RNA) where: Base-Base interactions energy: -393.416 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.275 local terms energy: -143.885338 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -490.420669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.420669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.950675 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -121.679 Base-Backbone interact. energy: 2.090 local terms energy: -126.214975 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -487.311545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.311545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.971008 (E_RNA) where: Base-Base interactions energy: -357.747 where: short stacking energy: -131.856 Base-Backbone interact. energy: 6.982 local terms energy: -139.206520 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -503.876767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.876767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.384838 (E_RNA) where: Base-Base interactions energy: -369.701 where: short stacking energy: -130.150 Base-Backbone interact. energy: 0.093 local terms energy: -136.266204 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -434.631133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.631133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.888161 (E_RNA) where: Base-Base interactions energy: -311.947 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.098 local terms energy: -129.843204 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -600.283530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.283530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451022 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.006 local terms energy: -164.826076 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -594.865470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.109056 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.005 local terms energy: -168.133117 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -581.285714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.414355 (E_RNA) where: Base-Base interactions energy: -421.801 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.001 local terms energy: -159.612726 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.142 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: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -577.431184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.431184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.537465 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.002 local terms energy: -152.236864 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -46.949 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: 50 Temperature: 1.100000 Total energy: -522.581863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.581863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.404252 (E_RNA) where: Base-Base interactions energy: -392.386 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.331 local terms energy: -130.687302 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -507.786242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.786242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.291416 (E_RNA) where: Base-Base interactions energy: -378.264 where: short stacking energy: -138.662 Base-Backbone interact. energy: -0.641 local terms energy: -129.385944 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -487.676939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.676939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.048707 (E_RNA) where: Base-Base interactions energy: -351.900 where: short stacking energy: -128.206 Base-Backbone interact. energy: 3.886 local terms energy: -142.034061 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -501.349314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.349314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.092666 (E_RNA) where: Base-Base interactions energy: -372.881 where: short stacking energy: -130.567 Base-Backbone interact. energy: 0.542 local terms energy: -129.753548 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -478.341944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.341944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.509704 (E_RNA) where: Base-Base interactions energy: -352.974 where: short stacking energy: -135.086 Base-Backbone interact. energy: 0.674 local terms energy: -129.305692 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -438.840515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.840515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.911155 (E_RNA) where: Base-Base interactions energy: -323.003 where: short stacking energy: -121.481 Base-Backbone interact. energy: -1.196 local terms energy: -124.712189 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 10.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -596.669109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.669109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.978149 (E_RNA) where: Base-Base interactions energy: -433.692 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.041 local terms energy: -163.245083 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -604.490761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.490761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.730152 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.578 local terms energy: -171.082338 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -49.318 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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -576.072436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.072436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.359187 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -152.635 Base-Backbone interact. energy: -0.003 local terms energy: -157.570867 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -570.256808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.256808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.673253 (E_RNA) where: Base-Base interactions energy: -409.882 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.123 local terms energy: -160.667696 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.787 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: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -535.039995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.039995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.227675 (E_RNA) where: Base-Base interactions energy: -398.654 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.056 local terms energy: -140.517631 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -512.508339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.508339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.114669 (E_RNA) where: Base-Base interactions energy: -385.480 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.163 local terms energy: -127.547603 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -493.485626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.485626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.160120 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -133.455 Base-Backbone interact. energy: 3.626 local terms energy: -128.684006 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -485.746649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.746649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.467385 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -127.450 Base-Backbone interact. energy: 5.423 local terms energy: -136.523867 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 2.721 (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: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -491.382508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.382508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.237859 (E_RNA) where: Base-Base interactions energy: -367.272 where: short stacking energy: -133.241 Base-Backbone interact. energy: 3.193 local terms energy: -128.158548 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -409.545038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.545038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.624616 (E_RNA) where: Base-Base interactions energy: -301.750 where: short stacking energy: -106.918 Base-Backbone interact. energy: -0.696 local terms energy: -114.178299 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -597.093802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.093802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.325515 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -172.245 Base-Backbone interact. energy: -0.001 local terms energy: -154.639401 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -585.134530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.134530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.378638 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.006 local terms energy: -163.348952 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -50.353 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -583.068993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.093979 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.010 local terms energy: -149.541252 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.025 (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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -573.011655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.011655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.218238 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.001 local terms energy: -159.228375 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -534.389124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.389124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.917992 (E_RNA) where: Base-Base interactions energy: -388.939 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.211 local terms energy: -147.768073 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -503.449318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.449318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.438457 (E_RNA) where: Base-Base interactions energy: -373.152 where: short stacking energy: -129.303 Base-Backbone interact. energy: 0.096 local terms energy: -131.382745 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -495.077146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.077146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.774644 (E_RNA) where: Base-Base interactions energy: -363.665 where: short stacking energy: -126.561 Base-Backbone interact. energy: -1.293 local terms energy: -132.816766 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -36.264 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -501.263695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.263695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.009943 (E_RNA) where: Base-Base interactions energy: -364.991 where: short stacking energy: -133.275 Base-Backbone interact. energy: -0.753 local terms energy: -139.294638 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -498.584129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.584129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.145050 (E_RNA) where: Base-Base interactions energy: -369.669 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.330 local terms energy: -129.146353 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -39.387 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: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -427.449106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.449106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.593855 (E_RNA) where: Base-Base interactions energy: -331.693 where: short stacking energy: -126.913 Base-Backbone interact. energy: -1.743 local terms energy: -105.157457 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 11.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -592.008115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.008115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.651405 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.166 local terms energy: -159.582313 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -591.518774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.518774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645854 (E_RNA) where: Base-Base interactions energy: -436.246 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.000 local terms energy: -156.279651 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -585.729684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.729684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.474998 (E_RNA) where: Base-Base interactions energy: -424.810 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.001 local terms energy: -161.827149 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -569.885807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.885807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.200462 (E_RNA) where: Base-Base interactions energy: -410.738 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.000 local terms energy: -159.462435 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -49.544 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -540.303173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.303173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.790758 (E_RNA) where: Base-Base interactions energy: -396.914 where: short stacking energy: -151.618 Base-Backbone interact. energy: -0.755 local terms energy: -143.121526 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -517.843733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.843733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.159779 (E_RNA) where: Base-Base interactions energy: -385.725 where: short stacking energy: -144.423 Base-Backbone interact. energy: 0.794 local terms energy: -134.228668 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -42.469 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: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -496.983111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.983111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.024797 (E_RNA) where: Base-Base interactions energy: -362.826 where: short stacking energy: -126.926 Base-Backbone interact. energy: 2.651 local terms energy: -137.849490 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -492.665340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.665340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.255394 (E_RNA) where: Base-Base interactions energy: -362.802 where: short stacking energy: -128.446 Base-Backbone interact. energy: 1.660 local terms energy: -132.113810 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -39.180 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: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -472.614680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.614680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.946461 (E_RNA) where: Base-Base interactions energy: -345.229 where: short stacking energy: -127.749 Base-Backbone interact. energy: 1.842 local terms energy: -131.559147 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -40.418 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: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -430.157572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.157572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.316325 (E_RNA) where: Base-Base interactions energy: -324.112 where: short stacking energy: -116.456 Base-Backbone interact. energy: 0.853 local terms energy: -117.056872 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 10.159 (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: 54 Temperature: 0.900000 Total energy: -598.238584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.238584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.486738 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.001 local terms energy: -166.227681 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -600.127424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.127424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.241920 (E_RNA) where: Base-Base interactions energy: -442.836 where: short stacking energy: -167.598 Base-Backbone interact. energy: -0.002 local terms energy: -157.404772 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.335 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: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -584.857634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.857634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.168226 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.240 local terms energy: -158.846490 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.832 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: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -581.753421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227690 (E_RNA) where: Base-Base interactions energy: -416.532 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.002 local terms energy: -165.693340 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -533.471168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.471168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.436983 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -146.662 Base-Backbone interact. energy: 0.093 local terms energy: -136.983648 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -548.028343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.028343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.521493 (E_RNA) where: Base-Base interactions energy: -405.919 where: short stacking energy: -147.517 Base-Backbone interact. energy: 0.169 local terms energy: -142.771872 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -496.071853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.071853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.563949 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -134.578 Base-Backbone interact. energy: -2.031 local terms energy: -137.880945 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -468.387647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.387647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.269786 (E_RNA) where: Base-Base interactions energy: -343.524 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.711 local terms energy: -127.034623 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -440.862377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.862377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.010642 (E_RNA) where: Base-Base interactions energy: -333.505 where: short stacking energy: -126.349 Base-Backbone interact. energy: -1.459 local terms energy: -110.046699 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -470.962128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.962128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.380886 (E_RNA) where: Base-Base interactions energy: -357.070 where: short stacking energy: -124.989 Base-Backbone interact. energy: -0.470 local terms energy: -116.841222 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -591.359531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.359531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.072045 (E_RNA) where: Base-Base interactions energy: -425.992 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.002 local terms energy: -166.078131 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -582.941419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.398119 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.002 local terms energy: -155.493014 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -588.133040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.133040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276457 (E_RNA) where: Base-Base interactions energy: -425.142 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.033 local terms energy: -163.101694 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -579.112742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.309744 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.001 local terms energy: -162.732230 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -50.264 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: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -528.849658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.849658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.746209 (E_RNA) where: Base-Base interactions energy: -396.455 where: short stacking energy: -145.436 Base-Backbone interact. energy: -1.428 local terms energy: -131.863449 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -39.204 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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -518.796759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.796759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.919510 (E_RNA) where: Base-Base interactions energy: -390.707 where: short stacking energy: -145.159 Base-Backbone interact. energy: 1.871 local terms energy: -131.083950 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -527.674286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.674286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.196679 (E_RNA) where: Base-Base interactions energy: -389.285 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.170 local terms energy: -138.741776 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -40.688 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: 55 Temperature: 1.250000 Total energy: -479.732684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.732684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.683475 (E_RNA) where: Base-Base interactions energy: -349.466 where: short stacking energy: -123.833 Base-Backbone interact. energy: 2.111 local terms energy: -135.329208 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -452.920256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.920256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.825172 (E_RNA) where: Base-Base interactions energy: -332.302 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.920 local terms energy: -127.602632 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 7.905 (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: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -454.184698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.184698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.779738 (E_RNA) where: Base-Base interactions energy: -335.652 where: short stacking energy: -122.287 Base-Backbone interact. energy: -0.126 local terms energy: -122.001981 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -39.440 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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -582.982974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.982974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.386549 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.001 local terms energy: -156.457436 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -49.150 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -595.387417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.387417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793598 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.001 local terms energy: -162.953309 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -586.082909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.082909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.693352 (E_RNA) where: Base-Base interactions energy: -420.851 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.001 local terms energy: -165.841102 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -574.807489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.807489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.244543 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.001 local terms energy: -154.930320 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -522.021193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.021193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.787804 (E_RNA) where: Base-Base interactions energy: -379.485 where: short stacking energy: -138.055 Base-Backbone interact. energy: 1.805 local terms energy: -145.108179 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -507.058910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.058910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.788602 (E_RNA) where: Base-Base interactions energy: -380.536 where: short stacking energy: -136.063 Base-Backbone interact. energy: -0.411 local terms energy: -126.906299 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -532.287770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.287770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.339791 (E_RNA) where: Base-Base interactions energy: -403.327 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.240 local terms energy: -128.773122 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -41.417 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -479.348545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.348545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.707386 (E_RNA) where: Base-Base interactions energy: -356.120 where: short stacking energy: -129.346 Base-Backbone interact. energy: 1.654 local terms energy: -126.241425 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -33.625 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: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -464.506684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.506684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.207321 (E_RNA) where: Base-Base interactions energy: -340.804 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.512 local terms energy: -127.257831 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -417.711067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.711067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.266581 (E_RNA) where: Base-Base interactions energy: -313.644 where: short stacking energy: -112.392 Base-Backbone interact. energy: -1.897 local terms energy: -110.725863 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -586.992181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.992181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.523848 (E_RNA) where: Base-Base interactions energy: -432.475 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.041 local terms energy: -155.007207 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -591.267706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.267706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.339139 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.001 local terms energy: -159.873979 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -597.790836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.790836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.133061 (E_RNA) where: Base-Base interactions energy: -437.452 where: short stacking energy: -172.543 Base-Backbone interact. energy: -0.001 local terms energy: -160.679287 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -590.080010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.080010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.246939 (E_RNA) where: Base-Base interactions energy: -429.855 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.001 local terms energy: -160.391542 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -47.614 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: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -519.688490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.688490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.119708 (E_RNA) where: Base-Base interactions energy: -378.638 where: short stacking energy: -140.373 Base-Backbone interact. energy: 0.343 local terms energy: -142.825298 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -542.213733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.213733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.770092 (E_RNA) where: Base-Base interactions energy: -399.123 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.760 local terms energy: -142.886853 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -518.037255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.037255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.885381 (E_RNA) where: Base-Base interactions energy: -387.464 where: short stacking energy: -137.767 Base-Backbone interact. energy: -0.273 local terms energy: -132.644282 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -468.382881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.382881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.072546 (E_RNA) where: Base-Base interactions energy: -346.628 where: short stacking energy: -121.052 Base-Backbone interact. energy: 0.157 local terms energy: -127.653773 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -458.404557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.404557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.418175 (E_RNA) where: Base-Base interactions energy: -334.197 where: short stacking energy: -120.804 Base-Backbone interact. energy: 4.342 local terms energy: -131.563727 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -433.352123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.352123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.391886 (E_RNA) where: Base-Base interactions energy: -317.006 where: short stacking energy: -116.187 Base-Backbone interact. energy: -2.730 local terms energy: -119.655839 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -598.381925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.381925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659205 (E_RNA) where: Base-Base interactions energy: -440.513 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.001 local terms energy: -158.145328 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -49.651 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -589.075752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.075752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.369914 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.000 local terms energy: -159.579678 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -51.062 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: 58 Temperature: 1.000000 Total energy: -598.869128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.869128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.002901 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.001 local terms energy: -166.837393 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -576.252972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.252972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.524269 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -162.789 Base-Backbone interact. energy: 1.478 local terms energy: -157.323286 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.236 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: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -548.780324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.780324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.634085 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -153.503 Base-Backbone interact. energy: -0.045 local terms energy: -149.251979 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -45.744 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: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -510.714881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.714881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.214656 (E_RNA) where: Base-Base interactions energy: -389.780 where: short stacking energy: -140.922 Base-Backbone interact. energy: 2.898 local terms energy: -124.333399 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -39.422 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: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -520.062961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.062961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.932423 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -140.741 Base-Backbone interact. energy: 1.704 local terms energy: -131.268930 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -452.023096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.023096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.063698 (E_RNA) where: Base-Base interactions energy: -341.719 where: short stacking energy: -121.153 Base-Backbone interact. energy: -0.055 local terms energy: -116.339685 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -474.432852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.432852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.291969 (E_RNA) where: Base-Base interactions energy: -349.292 where: short stacking energy: -120.688 Base-Backbone interact. energy: -0.946 local terms energy: -126.054565 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -456.296457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.296457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.228820 (E_RNA) where: Base-Base interactions energy: -339.194 where: short stacking energy: -129.509 Base-Backbone interact. energy: -1.441 local terms energy: -121.594099 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -596.570493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.570493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.666383 (E_RNA) where: Base-Base interactions energy: -433.341 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.003 local terms energy: -163.322907 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -587.897534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276523 (E_RNA) where: Base-Base interactions energy: -421.576 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.000 local terms energy: -166.700423 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -592.567043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.567043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855084 (E_RNA) where: Base-Base interactions energy: -431.439 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.000 local terms energy: -161.415838 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -578.760193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.760193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991789 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.001 local terms energy: -160.325131 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -552.368908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.368908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.807306 (E_RNA) where: Base-Base interactions energy: -401.971 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.001 local terms energy: -150.835474 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -514.539743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.539743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.585014 (E_RNA) where: Base-Base interactions energy: -379.642 where: short stacking energy: -136.727 Base-Backbone interact. energy: 1.587 local terms energy: -140.530250 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -517.609602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.609602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.338288 (E_RNA) where: Base-Base interactions energy: -373.061 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.139 local terms energy: -147.137616 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -487.666284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.666284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.299711 (E_RNA) where: Base-Base interactions energy: -377.977 where: short stacking energy: -140.264 Base-Backbone interact. energy: 8.404 local terms energy: -118.726545 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -39.648 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: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -469.911494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.911494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.193561 (E_RNA) where: Base-Base interactions energy: -354.351 where: short stacking energy: -136.812 Base-Backbone interact. energy: 1.690 local terms energy: -120.715061 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -425.175045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.175045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.057020 (E_RNA) where: Base-Base interactions energy: -313.750 where: short stacking energy: -112.627 Base-Backbone interact. energy: 0.283 local terms energy: -117.590260 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -32.906 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: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -598.155854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.155854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.502149 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.003 local terms energy: -162.789436 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -586.543504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.543504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095168 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.042 local terms energy: -159.159636 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -47.144 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -580.522844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.522844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642190 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -158.098 Base-Backbone interact. energy: -0.006 local terms energy: -155.138613 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -51.090 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: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -581.464179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.464179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.041761 (E_RNA) where: Base-Base interactions energy: -424.733 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.001 local terms energy: -157.307265 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -557.544591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.729267 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.001 local terms energy: -144.407899 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -510.000000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.000000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.002471 (E_RNA) where: Base-Base interactions energy: -374.857 where: short stacking energy: -142.918 Base-Backbone interact. energy: 0.728 local terms energy: -136.873807 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -40.962 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: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -511.519904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.519904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.026952 (E_RNA) where: Base-Base interactions energy: -372.815 where: short stacking energy: -133.966 Base-Backbone interact. energy: -0.831 local terms energy: -139.380615 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -500.610983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.610983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.913197 (E_RNA) where: Base-Base interactions energy: -367.997 where: short stacking energy: -132.629 Base-Backbone interact. energy: 2.145 local terms energy: -138.061112 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -471.790767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.790767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.246068 (E_RNA) where: Base-Base interactions energy: -348.507 where: short stacking energy: -124.978 Base-Backbone interact. energy: -0.224 local terms energy: -126.515770 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -441.632666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.632666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.976631 (E_RNA) where: Base-Base interactions energy: -320.764 where: short stacking energy: -119.039 Base-Backbone interact. energy: -1.672 local terms energy: -124.540899 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -36.559 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: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -603.114886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.114886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.732360 (E_RNA) where: Base-Base interactions energy: -429.471 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.000 local terms energy: -174.260800 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -50.815 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: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -576.573811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.573811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.853183 (E_RNA) where: Base-Base interactions energy: -421.061 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.219 local terms energy: -155.573767 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -578.481454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.481454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839833 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.003 local terms energy: -156.896408 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -582.024993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.024993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.115812 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.001 local terms energy: -152.907686 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -558.974647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.974647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.332769 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.008 local terms energy: -150.609638 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -504.689154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.689154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.977468 (E_RNA) where: Base-Base interactions energy: -370.110 where: short stacking energy: -133.651 Base-Backbone interact. energy: 3.015 local terms energy: -140.882896 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -43.543 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: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -505.544863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.544863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.683504 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -138.511 Base-Backbone interact. energy: -1.432 local terms energy: -127.808793 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -474.675406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.675406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.603465 (E_RNA) where: Base-Base interactions energy: -364.921 where: short stacking energy: -132.556 Base-Backbone interact. energy: -0.299 local terms energy: -111.383275 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 1.928 (S_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: 61 Temperature: 1.300000 Total energy: -482.484445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.484445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.697084 (E_RNA) where: Base-Base interactions energy: -353.447 where: short stacking energy: -128.507 Base-Backbone interact. energy: 0.356 local terms energy: -132.605997 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -428.689663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.689663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.571094 (E_RNA) where: Base-Base interactions energy: -314.820 where: short stacking energy: -117.650 Base-Backbone interact. energy: -0.950 local terms energy: -119.801882 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -597.309720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605912 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.001 local terms energy: -166.976130 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -52.590 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: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -580.132897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328945 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.001 local terms energy: -151.550015 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -589.899488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.062910 (E_RNA) where: Base-Base interactions energy: -430.067 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.575 local terms energy: -159.420418 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -578.309154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.309154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.638014 (E_RNA) where: Base-Base interactions energy: -420.722 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.166 local terms energy: -157.750400 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -565.220342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.220342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.691055 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.043 local terms energy: -155.756578 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -46.216 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: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -532.383862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.383862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.149044 (E_RNA) where: Base-Base interactions energy: -398.804 where: short stacking energy: -151.065 Base-Backbone interact. energy: -1.138 local terms energy: -138.207045 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -501.920155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.920155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.842955 (E_RNA) where: Base-Base interactions energy: -368.953 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.545 local terms energy: -134.344925 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -477.216855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.216855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.308444 (E_RNA) where: Base-Base interactions energy: -351.064 where: short stacking energy: -124.524 Base-Backbone interact. energy: -0.021 local terms energy: -128.222729 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -503.014777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.014777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.816115 (E_RNA) where: Base-Base interactions energy: -360.300 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.141 local terms energy: -143.375153 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -38.528 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: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -442.138386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.138386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.991438 (E_RNA) where: Base-Base interactions energy: -319.400 where: short stacking energy: -119.915 Base-Backbone interact. energy: -1.805 local terms energy: -126.786172 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -34.944 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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -596.906727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.098602 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.001 local terms energy: -166.532550 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.787 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -591.016664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.128516 (E_RNA) where: Base-Base interactions energy: -433.171 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.000 local terms energy: -157.957217 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.545 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: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -567.893131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243478 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.005 local terms energy: -139.405325 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -548.747301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.747301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.420154 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.243 local terms energy: -136.602519 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -566.468203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.468203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.884289 (E_RNA) where: Base-Base interactions energy: -411.474 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.003 local terms energy: -155.407331 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -528.449131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.449131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.434978 (E_RNA) where: Base-Base interactions energy: -386.384 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.409 local terms energy: -143.641450 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -509.563359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.563359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.571960 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -131.029 Base-Backbone interact. energy: -0.172 local terms energy: -141.236694 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -480.627391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.627391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.285318 (E_RNA) where: Base-Base interactions energy: -348.013 where: short stacking energy: -128.440 Base-Backbone interact. energy: 0.359 local terms energy: -134.631332 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -483.978614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.978614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.506883 (E_RNA) where: Base-Base interactions energy: -362.193 where: short stacking energy: -131.103 Base-Backbone interact. energy: -0.525 local terms energy: -127.788140 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -440.854213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.854213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.734134 (E_RNA) where: Base-Base interactions energy: -330.111 where: short stacking energy: -117.286 Base-Backbone interact. energy: 0.168 local terms energy: -113.790821 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 2.880 (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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -596.925388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.035063 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.239 local terms energy: -163.083289 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -593.680313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.680313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.851845 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.001 local terms energy: -162.678602 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.646 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -579.302616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.302616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480235 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.585 local terms energy: -158.552517 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.167 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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -563.490345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.490345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.618800 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.003 local terms energy: -150.415071 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -572.432376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.432376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830734 (E_RNA) where: Base-Base interactions energy: -420.541 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.001 local terms energy: -152.288864 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.353 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -524.561352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.561352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.654840 (E_RNA) where: Base-Base interactions energy: -395.697 where: short stacking energy: -142.361 Base-Backbone interact. energy: 3.291 local terms energy: -133.249099 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -493.234098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.234098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.962702 (E_RNA) where: Base-Base interactions energy: -359.741 where: short stacking energy: -133.186 Base-Backbone interact. energy: -1.223 local terms energy: -135.998384 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -36.085 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: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -494.472669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.472669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.738862 (E_RNA) where: Base-Base interactions energy: -365.111 where: short stacking energy: -135.346 Base-Backbone interact. energy: 2.138 local terms energy: -132.766065 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -490.913004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.913004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.610763 (E_RNA) where: Base-Base interactions energy: -367.622 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.014 local terms energy: -124.974625 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 1.698 (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: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -425.594992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.594992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.718301 (E_RNA) where: Base-Base interactions energy: -311.801 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.663 local terms energy: -127.254655 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 14.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -598.213419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.213419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.852126 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.001 local terms energy: -166.110590 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -594.273117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.461510 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.002 local terms energy: -167.548778 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.428 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -603.376660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.376660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.464187 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -170.266 Base-Backbone interact. energy: -0.000 local terms energy: -165.008592 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -580.288965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.288965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406557 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.015 local terms energy: -159.650122 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -557.225345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.225345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525945 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.046 local terms energy: -146.050743 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -48.047 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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -520.681142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.681142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.454624 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -136.616 Base-Backbone interact. energy: 1.812 local terms energy: -144.926928 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -41.300 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -482.065128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.065128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.592024 (E_RNA) where: Base-Base interactions energy: -341.338 where: short stacking energy: -131.522 Base-Backbone interact. energy: 2.197 local terms energy: -145.450820 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -497.827500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.827500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.857209 (E_RNA) where: Base-Base interactions energy: -368.765 where: short stacking energy: -133.907 Base-Backbone interact. energy: -1.295 local terms energy: -130.797074 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 3.030 (S_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: 65 Temperature: 1.300000 Total energy: -489.783626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.783626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.514280 (E_RNA) where: Base-Base interactions energy: -355.832 where: short stacking energy: -123.871 Base-Backbone interact. energy: -0.523 local terms energy: -136.159713 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -40.497 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -415.344550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.994803 (E_RNA) where: Base-Base interactions energy: -311.903 where: short stacking energy: -118.262 Base-Backbone interact. energy: 2.922 local terms energy: -115.013344 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 8.650 (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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -587.247143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.247143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594308 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.157 local terms energy: -161.891871 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -578.867515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.867515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.348207 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -161.957 Base-Backbone interact. energy: -0.046 local terms energy: -154.451600 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -592.048388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.048388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.897589 (E_RNA) where: Base-Base interactions energy: -422.530 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.000 local terms energy: -170.456358 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -574.428123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.428123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.607949 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.001 local terms energy: -152.058166 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -48.878 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: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -556.578305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.578305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.877713 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.001 local terms energy: -145.754415 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -45.622 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: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -526.192166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.192166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.059003 (E_RNA) where: Base-Base interactions energy: -385.774 where: short stacking energy: -135.203 Base-Backbone interact. energy: -1.239 local terms energy: -140.045871 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -491.166596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.166596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.717050 (E_RNA) where: Base-Base interactions energy: -357.694 where: short stacking energy: -123.450 Base-Backbone interact. energy: -0.089 local terms energy: -135.933915 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -500.199134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.199134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.881679 (E_RNA) where: Base-Base interactions energy: -363.956 where: short stacking energy: -132.347 Base-Backbone interact. energy: 1.163 local terms energy: -140.089433 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -485.694262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.694262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.816643 (E_RNA) where: Base-Base interactions energy: -366.471 where: short stacking energy: -133.500 Base-Backbone interact. energy: -0.810 local terms energy: -118.535958 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -39.007 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: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -399.869040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.869040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.088477 (E_RNA) where: Base-Base interactions energy: -292.959 where: short stacking energy: -102.063 Base-Backbone interact. energy: -0.798 local terms energy: -120.331551 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 14.219 (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: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -590.442159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.442159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655583 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.004 local terms energy: -168.388281 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -599.366749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.366749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.464824 (E_RNA) where: Base-Base interactions energy: -442.217 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.001 local terms energy: -157.246919 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -580.713793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.962187 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.001 local terms energy: -150.782903 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.759 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: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -558.338747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.338747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157314 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.004 local terms energy: -144.993495 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.840 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: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -571.026843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.026843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.229218 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.001 local terms energy: -142.611489 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -46.404 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -520.138594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.138594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.456650 (E_RNA) where: Base-Base interactions energy: -398.797 where: short stacking energy: -144.401 Base-Backbone interact. energy: -1.473 local terms energy: -121.186443 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -476.293336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.293336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.080166 (E_RNA) where: Base-Base interactions energy: -353.513 where: short stacking energy: -130.641 Base-Backbone interact. energy: -0.448 local terms energy: -125.118776 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -507.186598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.186598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.265714 (E_RNA) where: Base-Base interactions energy: -368.023 where: short stacking energy: -130.012 Base-Backbone interact. energy: -0.240 local terms energy: -142.002293 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -496.036224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.036224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.213268 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.332 local terms energy: -122.021499 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -37.959 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -410.630671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.630671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.958255 (E_RNA) where: Base-Base interactions energy: -305.216 where: short stacking energy: -115.291 Base-Backbone interact. energy: 1.039 local terms energy: -118.780708 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -592.746143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.746143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961447 (E_RNA) where: Base-Base interactions energy: -432.253 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.252 local terms energy: -160.457160 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -52.326 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: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -590.252072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.252072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.394059 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.004 local terms energy: -160.773832 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -575.826735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.126572 (E_RNA) where: Base-Base interactions energy: -420.886 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.022 local terms energy: -155.218675 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -49.861 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -576.474418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.474418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.881535 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.003 local terms energy: -154.773796 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -563.933399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.933399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.398372 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.001 local terms energy: -141.246483 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -533.804260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.804260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.358153 (E_RNA) where: Base-Base interactions energy: -387.772 where: short stacking energy: -149.174 Base-Backbone interact. energy: 0.004 local terms energy: -147.590291 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -42.336 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: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -502.687591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.687591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.990843 (E_RNA) where: Base-Base interactions energy: -359.946 where: short stacking energy: -136.293 Base-Backbone interact. energy: -0.366 local terms energy: -144.678360 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -496.371790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.371790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.191084 (E_RNA) where: Base-Base interactions energy: -363.229 where: short stacking energy: -138.439 Base-Backbone interact. energy: -1.114 local terms energy: -132.848044 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -39.526 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: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -484.438066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.438066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.330126 (E_RNA) where: Base-Base interactions energy: -357.063 where: short stacking energy: -133.125 Base-Backbone interact. energy: -0.220 local terms energy: -131.046909 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -420.392572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.392572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.774677 (E_RNA) where: Base-Base interactions energy: -301.180 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.622 local terms energy: -130.971787 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 12.382 (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: 69 Temperature: 0.900000 Total energy: -595.057107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.286347 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.002 local terms energy: -158.027678 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -590.164595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.164595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550366 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.001 local terms energy: -164.171495 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -52.477 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: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -578.517787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.517787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.795264 (E_RNA) where: Base-Base interactions energy: -421.238 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.018 local terms energy: -157.538694 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -49.465 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -567.120498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.710910 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.150 local terms energy: -148.179753 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -568.340441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.340441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439649 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.522 local terms energy: -151.544160 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.099 (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: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -503.291418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.291418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.265623 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -132.752 Base-Backbone interact. energy: 0.108 local terms energy: -138.915615 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -35.117 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -520.230654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.230654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.866056 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -141.050 Base-Backbone interact. energy: 1.286 local terms energy: -143.100814 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -42.042 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: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -476.368387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.368387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.518979 (E_RNA) where: Base-Base interactions energy: -352.958 where: short stacking energy: -131.425 Base-Backbone interact. energy: 1.324 local terms energy: -129.885719 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 5.151 (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: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -487.150756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.150756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.390818 (E_RNA) where: Base-Base interactions energy: -353.017 where: short stacking energy: -125.628 Base-Backbone interact. energy: 0.409 local terms energy: -135.783098 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -409.103799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.103799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.488498 (E_RNA) where: Base-Base interactions energy: -316.269 where: short stacking energy: -115.010 Base-Backbone interact. energy: -1.601 local terms energy: -99.618407 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -603.792945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.792945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.994332 (E_RNA) where: Base-Base interactions energy: -436.483 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.001 local terms energy: -167.511010 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -51.310 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -590.191197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430238 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.001 local terms energy: -164.109320 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.065 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: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -580.255799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.255799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458343 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.003 local terms energy: -155.517302 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -48.050 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: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -575.917955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.133806 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.003 local terms energy: -150.434330 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -49.710 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: 70 Temperature: 1.100000 Total energy: -577.061345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.061345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504933 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.046 local terms energy: -147.528296 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.444 (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: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -491.876156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.876156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.755205 (E_RNA) where: Base-Base interactions energy: -349.710 where: short stacking energy: -130.686 Base-Backbone interact. energy: -0.845 local terms energy: -143.199963 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -518.108214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.108214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.651618 (E_RNA) where: Base-Base interactions energy: -381.780 where: short stacking energy: -139.565 Base-Backbone interact. energy: 2.835 local terms energy: -139.706543 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -491.306771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.306771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.671024 (E_RNA) where: Base-Base interactions energy: -370.571 where: short stacking energy: -131.345 Base-Backbone interact. energy: -1.346 local terms energy: -121.754669 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -474.937642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.937642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.594145 (E_RNA) where: Base-Base interactions energy: -354.603 where: short stacking energy: -121.680 Base-Backbone interact. energy: -0.822 local terms energy: -127.169121 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -405.815972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.815972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.233879 (E_RNA) where: Base-Base interactions energy: -307.628 where: short stacking energy: -111.229 Base-Backbone interact. energy: -0.450 local terms energy: -110.155656 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 12.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -599.164549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.164549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.394860 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.001 local terms energy: -169.403776 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -585.769443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.123873 (E_RNA) where: Base-Base interactions energy: -434.030 where: short stacking energy: -168.817 Base-Backbone interact. energy: -0.012 local terms energy: -152.082461 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -578.238515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.238515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.742758 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.010 local terms energy: -158.698033 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -583.566795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.734997 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.013 local terms energy: -165.376206 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -565.674021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.674021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.086305 (E_RNA) where: Base-Base interactions energy: -421.416 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.001 local terms energy: -144.668678 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -509.431809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.431809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.049731 (E_RNA) where: Base-Base interactions energy: -371.431 where: short stacking energy: -133.789 Base-Backbone interact. energy: 0.361 local terms energy: -138.980056 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -39.381 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: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -502.360343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.360343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.708978 (E_RNA) where: Base-Base interactions energy: -363.557 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.685 local terms energy: -138.466024 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -509.084287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.084287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.583111 (E_RNA) where: Base-Base interactions energy: -377.898 where: short stacking energy: -138.474 Base-Backbone interact. energy: -1.589 local terms energy: -130.096021 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -37.087 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: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -505.713394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.713394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.608249 (E_RNA) where: Base-Base interactions energy: -382.144 where: short stacking energy: -140.140 Base-Backbone interact. energy: 4.384 local terms energy: -130.848272 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -405.512458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.512458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.260090 (E_RNA) where: Base-Base interactions energy: -304.209 where: short stacking energy: -102.909 Base-Backbone interact. energy: 0.001 local terms energy: -112.051798 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 10.748 (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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -593.181312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.181312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.542168 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.001 local terms energy: -162.382355 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -595.627819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.200799 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.002 local terms energy: -166.121115 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -588.619640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.619640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.754960 (E_RNA) where: Base-Base interactions energy: -434.253 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.001 local terms energy: -154.501125 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -575.082642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.082642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.217953 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.001 local terms energy: -159.203080 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -569.979895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.979895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490280 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.044 local terms energy: -159.430436 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -514.393355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.393355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.185538 (E_RNA) where: Base-Base interactions energy: -371.211 where: short stacking energy: -129.224 Base-Backbone interact. energy: 0.108 local terms energy: -144.082419 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -36.676 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -499.140539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.140539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.545582 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -138.466 Base-Backbone interact. energy: 1.094 local terms energy: -129.737292 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -497.614100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.614100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.434435 (E_RNA) where: Base-Base interactions energy: -371.868 where: short stacking energy: -136.811 Base-Backbone interact. energy: 3.975 local terms energy: -130.541217 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -38.908 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -388.386076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.386076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.485064 (E_RNA) where: Base-Base interactions energy: -288.408 where: short stacking energy: -111.441 Base-Backbone interact. energy: 1.032 local terms energy: -115.108850 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 14.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -456.422189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.422189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.843432 (E_RNA) where: Base-Base interactions energy: -338.457 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.506 local terms energy: -117.879855 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -32.388 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -596.335474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.335474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.418927 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.043 local terms energy: -166.355031 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -586.691325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.691325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.064418 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.004 local terms energy: -156.770626 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -585.699969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015328 (E_RNA) where: Base-Base interactions energy: -426.396 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.002 local terms energy: -159.720168 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -572.049999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.139120 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.042 local terms energy: -153.173037 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.876 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: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -567.967807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.967807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.170043 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.003 local terms energy: -149.113065 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -500.660151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.660151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.091395 (E_RNA) where: Base-Base interactions energy: -367.040 where: short stacking energy: -127.698 Base-Backbone interact. energy: -0.680 local terms energy: -135.379104 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -501.474344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.474344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.894727 (E_RNA) where: Base-Base interactions energy: -364.313 where: short stacking energy: -134.699 Base-Backbone interact. energy: -0.079 local terms energy: -138.502896 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -515.029224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.029224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.662482 (E_RNA) where: Base-Base interactions energy: -377.238 where: short stacking energy: -140.385 Base-Backbone interact. energy: 1.431 local terms energy: -139.855034 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.616 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: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -391.730144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.730144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.286551 (E_RNA) where: Base-Base interactions energy: -294.281 where: short stacking energy: -109.421 Base-Backbone interact. energy: -1.447 local terms energy: -106.558444 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 10.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -475.806517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.806517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.004330 (E_RNA) where: Base-Base interactions energy: -350.433 where: short stacking energy: -125.963 Base-Backbone interact. energy: -1.230 local terms energy: -128.340899 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -599.263004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.263004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.723467 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.004 local terms energy: -165.344292 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.318 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -585.285569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.421820 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.003 local terms energy: -160.201812 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -579.928289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.928289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167852 (E_RNA) where: Base-Base interactions energy: -425.299 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.125 local terms energy: -154.743333 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -573.501295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.007256 (E_RNA) where: Base-Base interactions energy: -419.206 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.013 local terms energy: -156.370591 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -566.018806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.424392 (E_RNA) where: Base-Base interactions energy: -415.474 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.001 local terms energy: -151.529636 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -502.518946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.518946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.893934 (E_RNA) where: Base-Base interactions energy: -373.652 where: short stacking energy: -138.048 Base-Backbone interact. energy: 3.878 local terms energy: -134.119508 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -514.985497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.985497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.499535 (E_RNA) where: Base-Base interactions energy: -382.530 where: short stacking energy: -136.844 Base-Backbone interact. energy: -1.890 local terms energy: -133.079902 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -492.938278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.938278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.883937 (E_RNA) where: Base-Base interactions energy: -369.873 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.834 local terms energy: -127.177083 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -467.285183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.285183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.723445 (E_RNA) where: Base-Base interactions energy: -357.676 where: short stacking energy: -126.088 Base-Backbone interact. energy: -1.265 local terms energy: -109.782457 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -359.404023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.404023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.777493 (E_RNA) where: Base-Base interactions energy: -266.663 where: short stacking energy: -105.841 Base-Backbone interact. energy: -1.011 local terms energy: -106.103529 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 14.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -603.015744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.015744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.644608 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.001 local terms energy: -169.819952 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -51.653 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -588.095389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.095389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.517539 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.001 local terms energy: -165.824842 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -586.114715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.114715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.154144 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.002 local terms energy: -164.771903 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -580.059057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.059057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454722 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.239 local terms energy: -154.623899 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -558.534781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.668751 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.001 local terms energy: -142.130870 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -506.640819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.640819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.410351 (E_RNA) where: Base-Base interactions energy: -371.903 where: short stacking energy: -139.221 Base-Backbone interact. energy: 1.229 local terms energy: -138.199905 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -504.206681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.206681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.780938 (E_RNA) where: Base-Base interactions energy: -371.128 where: short stacking energy: -137.073 Base-Backbone interact. energy: 2.737 local terms energy: -137.389024 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -495.513383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.513383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.341493 (E_RNA) where: Base-Base interactions energy: -368.978 where: short stacking energy: -135.289 Base-Backbone interact. energy: 0.283 local terms energy: -128.646630 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -40.400 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: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -484.851415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.851415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.979868 (E_RNA) where: Base-Base interactions energy: -368.090 where: short stacking energy: -131.800 Base-Backbone interact. energy: -0.789 local terms energy: -117.100752 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -38.802 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: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -375.670981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.670981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.778400 (E_RNA) where: Base-Base interactions energy: -287.516 where: short stacking energy: -100.609 Base-Backbone interact. energy: -0.693 local terms energy: -99.569436 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 12.107 (S_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: 76 Temperature: 0.900000 Total energy: -602.202772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.202772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281828 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.002 local terms energy: -165.767255 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -592.106168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.106168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.206148 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.000 local terms energy: -158.145082 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.188 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: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -576.117865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.117865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.561052 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.071 local terms energy: -158.656900 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.443 (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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -582.153178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.590427 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.001 local terms energy: -158.141010 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -557.461228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.461228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.647285 (E_RNA) where: Base-Base interactions energy: -413.698 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.110 local terms energy: -143.838566 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -505.253157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.253157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.700513 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -144.968 Base-Backbone interact. energy: -0.947 local terms energy: -132.783345 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -519.479172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.479172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.586093 (E_RNA) where: Base-Base interactions energy: -385.183 where: short stacking energy: -138.548 Base-Backbone interact. energy: 4.008 local terms energy: -139.411564 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -489.863575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.863575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.437688 (E_RNA) where: Base-Base interactions energy: -359.726 where: short stacking energy: -129.716 Base-Backbone interact. energy: 0.050 local terms energy: -132.761428 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -493.570530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.570530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.352634 (E_RNA) where: Base-Base interactions energy: -363.860 where: short stacking energy: -131.013 Base-Backbone interact. energy: -1.876 local terms energy: -132.621948 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -378.493567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.493567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.093425 (E_RNA) where: Base-Base interactions energy: -282.682 where: short stacking energy: -106.091 Base-Backbone interact. energy: 0.282 local terms energy: -109.693727 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 13.600 (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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -599.646284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.646284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.880046 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.001 local terms energy: -165.213522 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -585.307474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.307474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.782652 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.000 local terms energy: -158.537898 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -573.279450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.279450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529694 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.004 local terms energy: -147.856438 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -48.196 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: 77 Temperature: 1.050000 Total energy: -583.028465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.028465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.315861 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.241 local terms energy: -156.167914 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -574.564357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.564357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.940529 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -163.759 Base-Backbone interact. energy: 1.414 local terms energy: -155.457588 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -515.001851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.001851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.661904 (E_RNA) where: Base-Base interactions energy: -396.408 where: short stacking energy: -141.287 Base-Backbone interact. energy: -1.560 local terms energy: -117.693903 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -505.046196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.046196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.323225 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -138.470 Base-Backbone interact. energy: 4.288 local terms energy: -126.902821 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -514.197775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.197775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.798614 (E_RNA) where: Base-Base interactions energy: -381.007 where: short stacking energy: -141.383 Base-Backbone interact. energy: 3.935 local terms energy: -137.726203 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -40.348 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: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -492.183597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.183597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.420989 (E_RNA) where: Base-Base interactions energy: -368.036 where: short stacking energy: -129.117 Base-Backbone interact. energy: 3.712 local terms energy: -129.097207 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -39.328 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: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -387.397512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.397512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.123572 (E_RNA) where: Base-Base interactions energy: -286.841 where: short stacking energy: -99.497 Base-Backbone interact. energy: 1.728 local terms energy: -108.010913 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -600.471924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.471924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.708482 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.239 local terms energy: -166.538979 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -47.952 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -595.988326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.988326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.057256 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.124 local terms energy: -167.657174 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -49.608 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -598.391995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.391995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926044 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.000 local terms energy: -167.651614 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -51.833 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: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -578.994028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.994028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.045731 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.006 local terms energy: -155.595571 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -571.830746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.830746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.442472 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.001 local terms energy: -154.725627 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -518.610557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.610557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.612085 (E_RNA) where: Base-Base interactions energy: -386.220 where: short stacking energy: -142.730 Base-Backbone interact. energy: 1.882 local terms energy: -137.273625 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -509.844661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.844661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.382304 (E_RNA) where: Base-Base interactions energy: -377.186 where: short stacking energy: -130.850 Base-Backbone interact. energy: 0.851 local terms energy: -134.339779 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -484.466835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.466835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.452317 (E_RNA) where: Base-Base interactions energy: -353.759 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.161 local terms energy: -134.531858 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -499.088873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.088873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.684717 (E_RNA) where: Base-Base interactions energy: -367.607 where: short stacking energy: -129.401 Base-Backbone interact. energy: 0.409 local terms energy: -133.486594 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -390.636797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.636797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.150304 (E_RNA) where: Base-Base interactions energy: -283.670 where: short stacking energy: -96.944 Base-Backbone interact. energy: -1.458 local terms energy: -114.021617 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -599.405965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.794523 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -167.696 Base-Backbone interact. energy: -0.001 local terms energy: -165.502447 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -600.588730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.588730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.935272 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.001 local terms energy: -160.183973 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -588.752148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.752148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.998848 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.004 local terms energy: -161.969515 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -575.400068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.400068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872051 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.280 local terms energy: -145.463502 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -576.901353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.428273 (E_RNA) where: Base-Base interactions energy: -418.361 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.008 local terms energy: -159.059262 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -52.756 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -530.971459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.971459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.179711 (E_RNA) where: Base-Base interactions energy: -381.160 where: short stacking energy: -144.815 Base-Backbone interact. energy: -3.119 local terms energy: -148.900827 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -40.221 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: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -502.312609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.312609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.246994 (E_RNA) where: Base-Base interactions energy: -377.191 where: short stacking energy: -129.219 Base-Backbone interact. energy: -0.995 local terms energy: -125.061062 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -36.489 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: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -492.907669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.907669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.090196 (E_RNA) where: Base-Base interactions energy: -359.609 where: short stacking energy: -132.480 Base-Backbone interact. energy: 0.920 local terms energy: -136.401462 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -487.419918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.419918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.063104 (E_RNA) where: Base-Base interactions energy: -372.986 where: short stacking energy: -134.036 Base-Backbone interact. energy: -0.109 local terms energy: -115.968574 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -37.795 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: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -380.340500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.340500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.955257 (E_RNA) where: Base-Base interactions energy: -275.142 where: short stacking energy: -108.615 Base-Backbone interact. energy: -0.580 local terms energy: -118.233225 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -27.368 Dist. restrs. and SS energy: 13.615 (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: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -604.869335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.869335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.202734 (E_RNA) where: Base-Base interactions energy: -434.076 where: short stacking energy: -172.522 Base-Backbone interact. energy: -0.006 local terms energy: -171.120817 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -585.069171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.607384 (E_RNA) where: Base-Base interactions energy: -434.516 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.001 local terms energy: -151.089739 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -47.674 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: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -593.690335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.068673 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.001 local terms energy: -163.137484 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -581.990316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370073 (E_RNA) where: Base-Base interactions energy: -425.892 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.001 local terms energy: -156.477124 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.893 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: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -580.162638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.162638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.731702 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.006 local terms energy: -159.978454 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -524.849618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.849618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.049089 (E_RNA) where: Base-Base interactions energy: -389.026 where: short stacking energy: -140.435 Base-Backbone interact. energy: 0.143 local terms energy: -139.460609 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -513.767791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.767791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.076944 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -134.457 Base-Backbone interact. energy: 0.763 local terms energy: -138.378994 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -499.493420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.493420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.547651 (E_RNA) where: Base-Base interactions energy: -367.042 where: short stacking energy: -130.415 Base-Backbone interact. energy: 4.689 local terms energy: -138.195459 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -491.725761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.725761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.816423 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -130.700 Base-Backbone interact. energy: 0.671 local terms energy: -124.664167 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -375.899995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.899995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.464616 (E_RNA) where: Base-Base interactions energy: -268.612 where: short stacking energy: -96.467 Base-Backbone interact. energy: 3.542 local terms energy: -121.394827 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 10.565 (S_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: 81 Temperature: 0.900000 Total energy: -598.116011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.116011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440224 (E_RNA) where: Base-Base interactions energy: -439.430 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.002 local terms energy: -159.008415 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -49.535 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -591.498897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.947259 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.001 local terms energy: -173.444249 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -585.828036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.828036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.210770 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.001 local terms energy: -166.851198 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -577.905755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.905755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.235670 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.321 local terms energy: -152.859930 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -569.444656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.444656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.996359 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.156 local terms energy: -149.540811 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -507.980221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.980221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.088627 (E_RNA) where: Base-Base interactions energy: -372.812 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.082 local terms energy: -136.194378 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -38.061 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: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -499.825489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.825489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.694952 (E_RNA) where: Base-Base interactions energy: -364.451 where: short stacking energy: -132.612 Base-Backbone interact. energy: 0.368 local terms energy: -137.612616 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -496.052211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.052211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.517161 (E_RNA) where: Base-Base interactions energy: -365.483 where: short stacking energy: -137.728 Base-Backbone interact. energy: 0.014 local terms energy: -131.048080 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -484.663470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.620264 (E_RNA) where: Base-Base interactions energy: -366.021 where: short stacking energy: -135.579 Base-Backbone interact. energy: 0.289 local terms energy: -121.887395 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 2.957 (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: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -370.095299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.095299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.571577 (E_RNA) where: Base-Base interactions energy: -271.409 where: short stacking energy: -102.361 Base-Backbone interact. energy: -0.109 local terms energy: -109.054204 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -598.544033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.544033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939725 (E_RNA) where: Base-Base interactions energy: -437.909 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.001 local terms energy: -161.029511 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -589.372772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.372772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.654063 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -160.703 Base-Backbone interact. energy: 0.584 local terms energy: -169.054482 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -585.205547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.205547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929207 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.044 local terms energy: -156.358047 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -579.403607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.548530 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.003 local terms energy: -154.385840 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -577.768128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.768128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637153 (E_RNA) where: Base-Base interactions energy: -423.531 where: short stacking energy: -160.934 Base-Backbone interact. energy: -0.002 local terms energy: -155.104756 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.176 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -526.337398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.337398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.748513 (E_RNA) where: Base-Base interactions energy: -393.966 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.286 local terms energy: -132.497005 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -505.933486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.933486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.917434 (E_RNA) where: Base-Base interactions energy: -370.315 where: short stacking energy: -136.936 Base-Backbone interact. energy: -0.138 local terms energy: -137.464073 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -503.978023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.978023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.711700 (E_RNA) where: Base-Base interactions energy: -378.668 where: short stacking energy: -138.010 Base-Backbone interact. energy: -0.685 local terms energy: -129.699111 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -481.888288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.888288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.990339 (E_RNA) where: Base-Base interactions energy: -346.532 where: short stacking energy: -131.544 Base-Backbone interact. energy: 0.148 local terms energy: -138.607164 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 3.102 (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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -363.442273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.442273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.452058 (E_RNA) where: Base-Base interactions energy: -266.461 where: short stacking energy: -92.475 Base-Backbone interact. energy: -1.197 local terms energy: -109.793979 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 14.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -599.111140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.111140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.366367 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.001 local terms energy: -164.187605 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -594.874893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.109544 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.000 local terms energy: -160.543278 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -585.259219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.259219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.512034 (E_RNA) where: Base-Base interactions energy: -417.735 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.551 local terms energy: -167.300676 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -582.207320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.207320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358148 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.001 local terms energy: -159.619302 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -566.936623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.936623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.223292 (E_RNA) where: Base-Base interactions energy: -407.509 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.011 local terms energy: -161.192991 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -523.109422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.109422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.281707 (E_RNA) where: Base-Base interactions energy: -384.381 where: short stacking energy: -140.223 Base-Backbone interact. energy: -0.059 local terms energy: -140.842605 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -517.833120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.833120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.032573 (E_RNA) where: Base-Base interactions energy: -383.423 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.250 local terms energy: -135.359274 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -39.343 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: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -526.060869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.060869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.536341 (E_RNA) where: Base-Base interactions energy: -382.361 where: short stacking energy: -146.876 Base-Backbone interact. energy: 0.968 local terms energy: -145.257868 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -485.561257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.561257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.815632 (E_RNA) where: Base-Base interactions energy: -368.304 where: short stacking energy: -133.535 Base-Backbone interact. energy: -0.259 local terms energy: -119.252323 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -346.719435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.719435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.993015 (E_RNA) where: Base-Base interactions energy: -243.684 where: short stacking energy: -89.266 Base-Backbone interact. energy: -1.061 local terms energy: -111.248309 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -601.339063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475506 (E_RNA) where: Base-Base interactions energy: -443.887 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.002 local terms energy: -157.586158 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -589.163220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449105 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.290 local terms energy: -163.025155 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -583.166981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230317 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.002 local terms energy: -167.834825 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.497 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: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -578.172130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.172130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.668454 (E_RNA) where: Base-Base interactions energy: -423.084 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.004 local terms energy: -155.878285 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -568.385946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.385946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.594125 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.001 local terms energy: -154.528089 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -512.256853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.256853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.994456 (E_RNA) where: Base-Base interactions energy: -380.369 where: short stacking energy: -138.158 Base-Backbone interact. energy: -2.010 local terms energy: -132.615540 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 2.738 (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: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -507.622476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.622476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.271608 (E_RNA) where: Base-Base interactions energy: -375.228 where: short stacking energy: -135.552 Base-Backbone interact. energy: 1.218 local terms energy: -134.262152 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -505.301188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.301188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.292536 (E_RNA) where: Base-Base interactions energy: -375.114 where: short stacking energy: -132.020 Base-Backbone interact. energy: 1.318 local terms energy: -132.496612 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -39.910 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: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -486.738802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.738802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.035538 (E_RNA) where: Base-Base interactions energy: -360.182 where: short stacking energy: -125.459 Base-Backbone interact. energy: 0.169 local terms energy: -130.022431 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -370.428971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.428971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.326864 (E_RNA) where: Base-Base interactions energy: -287.312 where: short stacking energy: -111.366 Base-Backbone interact. energy: 1.934 local terms energy: -104.949327 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 19.898 (S_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: 85 Temperature: 0.900000 Total energy: -598.448334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.448334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.604371 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.000 local terms energy: -169.285569 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.840 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -596.704736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.704736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.993556 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.001 local terms energy: -168.233934 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -587.543803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.543803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850135 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.000 local terms energy: -162.171168 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.468 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -581.737919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.737919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.922140 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.007 local terms energy: -162.006005 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -51.028 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: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -576.085535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.085535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.261216 (E_RNA) where: Base-Base interactions energy: -425.447 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.001 local terms energy: -150.812705 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -520.131976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.131976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.805534 (E_RNA) where: Base-Base interactions energy: -387.713 where: short stacking energy: -140.794 Base-Backbone interact. energy: -1.089 local terms energy: -132.003558 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -507.692648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.692648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.071464 (E_RNA) where: Base-Base interactions energy: -378.167 where: short stacking energy: -141.965 Base-Backbone interact. energy: 1.169 local terms energy: -132.072969 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -40.264 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: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -486.806844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.806844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.107232 (E_RNA) where: Base-Base interactions energy: -358.253 where: short stacking energy: -123.602 Base-Backbone interact. energy: -0.407 local terms energy: -130.447104 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -483.806784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.806784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.326349 (E_RNA) where: Base-Base interactions energy: -365.131 where: short stacking energy: -135.595 Base-Backbone interact. energy: 1.011 local terms energy: -122.206548 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -373.927375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.927375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.842519 (E_RNA) where: Base-Base interactions energy: -277.021 where: short stacking energy: -92.241 Base-Backbone interact. energy: -0.132 local terms energy: -109.689713 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 12.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -595.867622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.867622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.932523 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.001 local terms energy: -162.467723 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -51.089 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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -600.327084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.327084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.752892 (E_RNA) where: Base-Base interactions energy: -436.788 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.005 local terms energy: -163.959953 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -585.792975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.792975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.055059 (E_RNA) where: Base-Base interactions energy: -422.911 where: short stacking energy: -166.866 Base-Backbone interact. energy: 0.025 local terms energy: -163.169555 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.672 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: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -581.812227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.812227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.879586 (E_RNA) where: Base-Base interactions energy: -427.074 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.003 local terms energy: -154.802594 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.940 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: 86 Temperature: 1.100000 Total energy: -570.855662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.855662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.407330 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.005 local terms energy: -155.330895 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -537.220835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.220835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.697850 (E_RNA) where: Base-Base interactions energy: -389.130 where: short stacking energy: -145.128 Base-Backbone interact. energy: -1.135 local terms energy: -148.432631 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -512.535370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.535370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.194350 (E_RNA) where: Base-Base interactions energy: -375.436 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.688 local terms energy: -137.071128 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -37.258 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: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -492.541644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.541644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.378203 (E_RNA) where: Base-Base interactions energy: -366.165 where: short stacking energy: -136.224 Base-Backbone interact. energy: -1.675 local terms energy: -130.538693 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -489.876292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.876292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.925460 (E_RNA) where: Base-Base interactions energy: -373.494 where: short stacking energy: -138.577 Base-Backbone interact. energy: 11.559 local terms energy: -129.990729 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -358.639503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.639503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.764683 (E_RNA) where: Base-Base interactions energy: -273.426 where: short stacking energy: -94.849 Base-Backbone interact. energy: -0.937 local terms energy: -98.974869 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 14.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -601.457223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087433 (E_RNA) where: Base-Base interactions energy: -439.104 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.002 local terms energy: -162.981649 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -51.890 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: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -596.664633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.664633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154608 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -166.942 Base-Backbone interact. energy: 0.501 local terms energy: -167.376533 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -587.558970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.558970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.665081 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.005 local terms energy: -165.671635 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -51.000 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: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -575.004445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.004445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.184735 (E_RNA) where: Base-Base interactions energy: -424.451 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.000 local terms energy: -150.733009 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.168 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: 87 Temperature: 1.100000 Total energy: -565.092365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.092365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632800 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.001 local terms energy: -150.825974 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.668 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -521.744663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.744663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.211037 (E_RNA) where: Base-Base interactions energy: -394.097 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.516 local terms energy: -127.598163 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -39.946 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: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -510.800921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.800921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.160042 (E_RNA) where: Base-Base interactions energy: -371.434 where: short stacking energy: -138.751 Base-Backbone interact. energy: 0.693 local terms energy: -141.419083 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -37.987 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -504.659943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.659943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.374900 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -138.504 Base-Backbone interact. energy: -1.645 local terms energy: -122.129524 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -41.396 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -487.869302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.869302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.425122 (E_RNA) where: Base-Base interactions energy: -356.993 where: short stacking energy: -131.252 Base-Backbone interact. energy: -0.486 local terms energy: -135.945768 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -373.534447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.534447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.600775 (E_RNA) where: Base-Base interactions energy: -288.975 where: short stacking energy: -100.985 Base-Backbone interact. energy: 1.145 local terms energy: -99.770434 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 14.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -598.250555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.250555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.351501 (E_RNA) where: Base-Base interactions energy: -433.011 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.002 local terms energy: -165.338851 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -51.794 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: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -595.354252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.354252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454075 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.002 local terms energy: -165.056424 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.660 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: 88 Temperature: 1.000000 Total energy: -587.219292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.219292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.361251 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.001 local terms energy: -164.836660 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -49.153 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: 88 Temperature: 1.050000 Total energy: -576.271191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.271191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.741807 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.001 local terms energy: -164.885447 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -572.867804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.867804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.214287 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.006 local terms energy: -145.284455 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -519.289039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.289039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.901826 (E_RNA) where: Base-Base interactions energy: -385.631 where: short stacking energy: -142.450 Base-Backbone interact. energy: 0.828 local terms energy: -137.235402 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -526.900338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.900338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.868893 (E_RNA) where: Base-Base interactions energy: -393.691 where: short stacking energy: -143.354 Base-Backbone interact. energy: 1.455 local terms energy: -135.632633 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -39.404 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: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -503.365628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.365628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.961826 (E_RNA) where: Base-Base interactions energy: -375.988 where: short stacking energy: -134.601 Base-Backbone interact. energy: 6.433 local terms energy: -137.386679 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -500.435106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.435106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.617171 (E_RNA) where: Base-Base interactions energy: -380.402 where: short stacking energy: -140.098 Base-Backbone interact. energy: 0.492 local terms energy: -121.707050 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -396.251319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.251319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.429275 (E_RNA) where: Base-Base interactions energy: -297.515 where: short stacking energy: -105.681 Base-Backbone interact. energy: -1.727 local terms energy: -109.186846 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 12.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -600.564107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.564107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.592840 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.158 local terms energy: -160.322505 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -590.706423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.706423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.943971 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.005 local terms energy: -159.247231 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -580.987768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.987768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.661053 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.245 local terms energy: -163.748777 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -50.831 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: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -569.366438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.366438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.535083 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.047 local terms energy: -152.225819 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -48.370 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: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -571.642933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.642933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008060 (E_RNA) where: Base-Base interactions energy: -421.916 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.006 local terms energy: -150.086017 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -51.163 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: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -521.225293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.225293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.780460 (E_RNA) where: Base-Base interactions energy: -390.920 where: short stacking energy: -143.830 Base-Backbone interact. energy: 0.830 local terms energy: -131.691069 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -517.277975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.277975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.571114 (E_RNA) where: Base-Base interactions energy: -378.395 where: short stacking energy: -133.275 Base-Backbone interact. energy: 1.179 local terms energy: -141.442579 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 1.293 (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: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -512.167950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.167950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.970010 (E_RNA) where: Base-Base interactions energy: -372.172 where: short stacking energy: -129.807 Base-Backbone interact. energy: -1.140 local terms energy: -139.658540 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -509.175994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.175994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.217878 (E_RNA) where: Base-Base interactions energy: -373.775 where: short stacking energy: -137.122 Base-Backbone interact. energy: -1.069 local terms energy: -137.958392 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -393.199647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.199647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.266675 (E_RNA) where: Base-Base interactions energy: -296.462 where: short stacking energy: -105.100 Base-Backbone interact. energy: -0.640 local terms energy: -110.164064 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 14.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -597.827478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.827478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.919578 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.000 local terms energy: -170.190729 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -52.296 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -582.212328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.212328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.844647 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.004 local terms energy: -160.493446 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -49.660 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: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -575.347285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.154518 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.002 local terms energy: -154.280031 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -49.779 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: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -575.716812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.716812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358935 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.002 local terms energy: -154.512069 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -530.081409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.081409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.332021 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -150.387 Base-Backbone interact. energy: 4.005 local terms energy: -139.446677 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -574.776799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.776799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.315327 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.002 local terms energy: -153.709618 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.163 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: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -516.947109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.947109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.436339 (E_RNA) where: Base-Base interactions energy: -388.704 where: short stacking energy: -145.028 Base-Backbone interact. energy: 2.386 local terms energy: -131.118163 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -512.270002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.270002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.907609 (E_RNA) where: Base-Base interactions energy: -386.436 where: short stacking energy: -138.644 Base-Backbone interact. energy: 2.921 local terms energy: -130.392408 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -503.615791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.615791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.951139 (E_RNA) where: Base-Base interactions energy: -376.690 where: short stacking energy: -140.066 Base-Backbone interact. energy: -0.495 local terms energy: -131.663334 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.898 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -377.219593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.219593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.928725 (E_RNA) where: Base-Base interactions energy: -286.303 where: short stacking energy: -114.432 Base-Backbone interact. energy: -1.809 local terms energy: -106.816250 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 17.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -593.748958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.748958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.865602 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.001 local terms energy: -157.788553 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -586.349856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.349856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.460061 (E_RNA) where: Base-Base interactions energy: -422.181 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.001 local terms energy: -164.278455 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.520 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -580.738652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.738652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.057163 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.001 local terms energy: -149.107922 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -51.311 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -574.850482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016818 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.001 local terms energy: -152.990819 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -539.171926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.171926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.997564 (E_RNA) where: Base-Base interactions energy: -390.988 where: short stacking energy: -136.229 Base-Backbone interact. energy: 0.860 local terms energy: -150.038243 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -568.137288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.137288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.619945 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.001 local terms energy: -148.304195 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -49.357 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -506.756386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.756386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.715611 (E_RNA) where: Base-Base interactions energy: -373.124 where: short stacking energy: -131.141 Base-Backbone interact. energy: -0.527 local terms energy: -134.065008 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -510.840692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.840692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.416003 (E_RNA) where: Base-Base interactions energy: -375.531 where: short stacking energy: -130.122 Base-Backbone interact. energy: 2.471 local terms energy: -142.921416 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -493.601139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.601139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.043910 (E_RNA) where: Base-Base interactions energy: -373.173 where: short stacking energy: -142.103 Base-Backbone interact. energy: 0.161 local terms energy: -122.032476 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -385.056427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.056427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.641613 (E_RNA) where: Base-Base interactions energy: -274.475 where: short stacking energy: -97.369 Base-Backbone interact. energy: -0.256 local terms energy: -122.745326 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 11.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -600.289271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.289271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.655209 (E_RNA) where: Base-Base interactions energy: -435.105 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.124 local terms energy: -165.426036 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -52.781 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: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -597.128557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.128557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.341974 (E_RNA) where: Base-Base interactions energy: -432.764 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.013 local terms energy: -164.565521 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -595.144447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.144447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.702698 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.141 local terms energy: -162.495643 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -573.372695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743975 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.001 local terms energy: -157.466697 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.577 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -579.679330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.679330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948666 (E_RNA) where: Base-Base interactions energy: -427.222 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.003 local terms energy: -152.723813 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -507.641557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.641557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.576152 (E_RNA) where: Base-Base interactions energy: -373.765 where: short stacking energy: -137.034 Base-Backbone interact. energy: 1.547 local terms energy: -143.949359 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -506.091150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.091150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.938572 (E_RNA) where: Base-Base interactions energy: -370.574 where: short stacking energy: -128.663 Base-Backbone interact. energy: 0.530 local terms energy: -137.738224 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.847 (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: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -508.239956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.239956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.669824 (E_RNA) where: Base-Base interactions energy: -382.174 where: short stacking energy: -143.406 Base-Backbone interact. energy: 0.217 local terms energy: -126.712469 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -512.532769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.532769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.054623 (E_RNA) where: Base-Base interactions energy: -392.334 where: short stacking energy: -137.795 Base-Backbone interact. energy: -0.640 local terms energy: -120.080244 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -39.793 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: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -394.095288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.095288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.422184 (E_RNA) where: Base-Base interactions energy: -288.132 where: short stacking energy: -114.741 Base-Backbone interact. energy: -0.771 local terms energy: -113.518393 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -597.544277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.890368 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.125 local terms energy: -159.478884 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -591.145888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.145888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.299319 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.004 local terms energy: -163.088342 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -50.549 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: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -585.334564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.334564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476256 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.001 local terms energy: -160.192878 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -577.696796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.696796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.110382 (E_RNA) where: Base-Base interactions energy: -420.865 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.002 local terms energy: -157.242569 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -571.386712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.386712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.291543 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.009 local terms energy: -147.657793 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.820 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: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -532.592915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.592915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.750418 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -144.973 Base-Backbone interact. energy: 0.825 local terms energy: -134.290533 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -39.762 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: 93 Temperature: 1.200000 Total energy: -512.781890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.781890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.368301 (E_RNA) where: Base-Base interactions energy: -384.124 where: short stacking energy: -147.087 Base-Backbone interact. energy: -0.738 local terms energy: -132.638300 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 3.586 (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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -506.599717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.599717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.080313 (E_RNA) where: Base-Base interactions energy: -387.403 where: short stacking energy: -140.094 Base-Backbone interact. energy: 2.486 local terms energy: -123.164028 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -502.239268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.239268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.611628 (E_RNA) where: Base-Base interactions energy: -374.874 where: short stacking energy: -129.538 Base-Backbone interact. energy: 0.012 local terms energy: -127.749523 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -38.574 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: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -397.093769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.093769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.312542 (E_RNA) where: Base-Base interactions energy: -307.365 where: short stacking energy: -111.458 Base-Backbone interact. energy: -0.882 local terms energy: -100.065053 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 11.219 (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: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -599.233024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.233024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.329618 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -170.912 Base-Backbone interact. energy: -0.001 local terms energy: -167.092556 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -51.052 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: 94 Temperature: 0.950000 Total energy: -589.942250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.942250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286126 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.175 local terms energy: -161.513312 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -575.607625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.607625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.942494 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.001 local terms energy: -154.704869 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -576.142386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351323 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.166 local terms energy: -160.031838 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -571.326876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.244754 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.004 local terms energy: -159.152967 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -517.547268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.547268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.763535 (E_RNA) where: Base-Base interactions energy: -383.183 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.795 local terms energy: -135.786214 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -532.085649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.085649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.728678 (E_RNA) where: Base-Base interactions energy: -388.692 where: short stacking energy: -136.443 Base-Backbone interact. energy: -0.716 local terms energy: -143.320342 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -501.218407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.218407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.601856 (E_RNA) where: Base-Base interactions energy: -366.907 where: short stacking energy: -132.034 Base-Backbone interact. energy: 2.385 local terms energy: -138.080027 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -41.403 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: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -402.654111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.654111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.959918 (E_RNA) where: Base-Base interactions energy: -309.172 where: short stacking energy: -109.246 Base-Backbone interact. energy: -1.886 local terms energy: -104.901727 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 13.306 (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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -489.154373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.154373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.445751 (E_RNA) where: Base-Base interactions energy: -365.246 where: short stacking energy: -128.783 Base-Backbone interact. energy: 1.901 local terms energy: -127.100692 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -33.508 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: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -600.935337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.935337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164985 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.004 local terms energy: -158.688132 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -577.312353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.312353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.419072 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.001 local terms energy: -155.334965 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -592.563093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.563093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.920460 (E_RNA) where: Base-Base interactions energy: -426.024 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.001 local terms energy: -166.895700 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -577.457625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.457625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.676951 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.004 local terms energy: -155.512868 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -50.100 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: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -571.351551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.351551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847847 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.001 local terms energy: -154.073743 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.565 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: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -524.610665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.610665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.371252 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -133.877 Base-Backbone interact. energy: -0.576 local terms energy: -132.836199 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -35.226 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -530.189875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.189875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.914362 (E_RNA) where: Base-Base interactions energy: -379.778 where: short stacking energy: -136.023 Base-Backbone interact. energy: 1.993 local terms energy: -153.128818 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -40.769 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: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -490.220720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.220720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.882612 (E_RNA) where: Base-Base interactions energy: -360.619 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.588 local terms energy: -129.852540 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -424.921369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.921369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.897609 (E_RNA) where: Base-Base interactions energy: -310.564 where: short stacking energy: -114.511 Base-Backbone interact. energy: -1.182 local terms energy: -123.756341 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 9.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -484.150190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.150190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.509114 (E_RNA) where: Base-Base interactions energy: -358.776 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.397 local terms energy: -127.336107 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -599.460447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.460447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.677654 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.360 local terms energy: -165.297175 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -586.758102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.375879 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.003 local terms energy: -157.386850 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -51.269 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: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -582.751749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.923472 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.001 local terms energy: -155.948644 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -578.425999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.425999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.695380 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.002 local terms energy: -153.362273 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -50.179 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: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -571.244127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.244127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.492485 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.001 local terms energy: -161.054412 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -528.564147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.564147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.093437 (E_RNA) where: Base-Base interactions energy: -391.037 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.057 local terms energy: -140.000147 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -510.342538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.342538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.607862 (E_RNA) where: Base-Base interactions energy: -372.982 where: short stacking energy: -136.892 Base-Backbone interact. energy: 1.792 local terms energy: -141.383016 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -516.299634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.299634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.705883 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -134.026 Base-Backbone interact. energy: -1.724 local terms energy: -132.470911 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -513.964408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.964408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.762870 (E_RNA) where: Base-Base interactions energy: -372.997 where: short stacking energy: -133.040 Base-Backbone interact. energy: -0.664 local terms energy: -142.101869 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -426.021802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.021802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.466876 (E_RNA) where: Base-Base interactions energy: -320.735 where: short stacking energy: -118.215 Base-Backbone interact. energy: -1.097 local terms energy: -117.677333 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 11.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -607.825377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.825377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.917360 (E_RNA) where: Base-Base interactions energy: -444.385 where: short stacking energy: -172.247 Base-Backbone interact. energy: -0.003 local terms energy: -163.530330 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.096 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: 97 Temperature: 0.950000 Total energy: -582.827153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.333229 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.024 local terms energy: -158.217949 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -570.112157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.112157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.555063 (E_RNA) where: Base-Base interactions energy: -417.588 where: short stacking energy: -161.858 Base-Backbone interact. energy: -0.001 local terms energy: -153.244399 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -574.240790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.240790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.400448 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.003 local terms energy: -159.378889 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -46.752 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -562.281410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.281410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.829420 (E_RNA) where: Base-Base interactions energy: -403.282 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.008 local terms energy: -159.539733 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -47.750 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: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -518.688562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.688562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.208610 (E_RNA) where: Base-Base interactions energy: -398.629 where: short stacking energy: -145.897 Base-Backbone interact. energy: 0.110 local terms energy: -120.689802 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -499.380480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.380480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.959570 (E_RNA) where: Base-Base interactions energy: -366.692 where: short stacking energy: -135.725 Base-Backbone interact. energy: 1.063 local terms energy: -135.330592 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -512.663199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.663199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.765090 (E_RNA) where: Base-Base interactions energy: -385.672 where: short stacking energy: -141.845 Base-Backbone interact. energy: 1.212 local terms energy: -129.304447 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -36.048 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -488.993211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.993211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.888576 (E_RNA) where: Base-Base interactions energy: -390.343 where: short stacking energy: -144.435 Base-Backbone interact. energy: 1.343 local terms energy: -100.889272 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -39.095 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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -427.920843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.920843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.039611 (E_RNA) where: Base-Base interactions energy: -322.498 where: short stacking energy: -125.153 Base-Backbone interact. energy: -1.144 local terms energy: -113.397287 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -600.448777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.837004 (E_RNA) where: Base-Base interactions energy: -434.996 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.001 local terms energy: -165.839857 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -579.573276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.573276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.936554 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.241 local terms energy: -152.804767 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -579.902136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.902136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.035976 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.018 local terms energy: -162.570506 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -572.222198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.222198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572429 (E_RNA) where: Base-Base interactions energy: -423.488 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.001 local terms energy: -149.082613 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -563.914455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.914455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366579 (E_RNA) where: Base-Base interactions energy: -420.863 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.001 local terms energy: -143.602777 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -533.146928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.146928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.826851 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -143.397 Base-Backbone interact. energy: -0.214 local terms energy: -131.158191 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -516.306184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.306184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.189491 (E_RNA) where: Base-Base interactions energy: -381.685 where: short stacking energy: -142.313 Base-Backbone interact. energy: 0.642 local terms energy: -136.146300 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -496.537883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.537883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.968925 (E_RNA) where: Base-Base interactions energy: -364.815 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.970 local terms energy: -132.183113 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -433.653330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.653330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.447999 (E_RNA) where: Base-Base interactions energy: -323.716 where: short stacking energy: -117.946 Base-Backbone interact. energy: -1.300 local terms energy: -121.095859 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 10.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -499.410424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.410424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.830138 (E_RNA) where: Base-Base interactions energy: -372.352 where: short stacking energy: -137.147 Base-Backbone interact. energy: 3.572 local terms energy: -135.050933 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -599.847725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.847725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.973997 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.001 local terms energy: -162.205134 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -582.779121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.779121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.976030 (E_RNA) where: Base-Base interactions energy: -418.855 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.002 local terms energy: -164.484547 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -579.430426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.430426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556542 (E_RNA) where: Base-Base interactions energy: -424.329 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.000 local terms energy: -155.227647 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -577.160247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.160247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.362256 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -163.207 Base-Backbone interact. energy: 0.690 local terms energy: -154.511415 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -564.627867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.627867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.358446 (E_RNA) where: Base-Base interactions energy: -412.877 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.001 local terms energy: -152.480618 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -46.491 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: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -523.802307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.802307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.880232 (E_RNA) where: Base-Base interactions energy: -382.727 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.944 local terms energy: -141.209466 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -516.846109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.846109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.964179 (E_RNA) where: Base-Base interactions energy: -372.149 where: short stacking energy: -138.955 Base-Backbone interact. energy: 0.577 local terms energy: -149.392078 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -510.507062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.507062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.433111 (E_RNA) where: Base-Base interactions energy: -373.936 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.737 local terms energy: -138.760069 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -421.483545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.483545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.030148 (E_RNA) where: Base-Base interactions energy: -323.039 where: short stacking energy: -118.552 Base-Backbone interact. energy: -0.353 local terms energy: -104.638622 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -499.971437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.971437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.894341 (E_RNA) where: Base-Base interactions energy: -368.933 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.136 local terms energy: -131.824632 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -592.701035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.777881 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.023 local terms energy: -168.082681 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -590.686140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.141759 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.000 local terms energy: -165.919219 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -594.475228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.475228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.743452 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.010 local terms energy: -168.831929 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -583.501211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.501211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624129 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.003 local terms energy: -158.748197 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -576.946882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.946882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.257647 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.004 local terms energy: -154.015328 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.676 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -528.011379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.011379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.687887 (E_RNA) where: Base-Base interactions energy: -390.174 where: short stacking energy: -142.107 Base-Backbone interact. energy: 6.368 local terms energy: -144.881657 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -40.590 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -512.288370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.288370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.327364 (E_RNA) where: Base-Base interactions energy: -382.591 where: short stacking energy: -130.952 Base-Backbone interact. energy: 7.719 local terms energy: -138.455290 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 1.039 (S_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: 100 Temperature: 1.250000 Total energy: -508.446782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.446782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.745136 (E_RNA) where: Base-Base interactions energy: -378.505 where: short stacking energy: -132.432 Base-Backbone interact. energy: 0.328 local terms energy: -131.568103 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -38.137 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -503.658895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.658895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.903275 (E_RNA) where: Base-Base interactions energy: -377.851 where: short stacking energy: -138.524 Base-Backbone interact. energy: -0.587 local terms energy: -127.465407 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -422.044783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.044783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.123000 (E_RNA) where: Base-Base interactions energy: -312.654 where: short stacking energy: -118.924 Base-Backbone interact. energy: -0.924 local terms energy: -118.545188 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 10.078 (S_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: 101 Temperature: 0.900000 Total energy: -587.448384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.448384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.681352 (E_RNA) where: Base-Base interactions energy: -430.135 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.009 local terms energy: -157.537008 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -48.787 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -587.372189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.663245 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.001 local terms energy: -159.272899 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -587.905738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.905738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127546 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.027 local terms energy: -159.550775 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -582.977930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.977930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.029486 (E_RNA) where: Base-Base interactions energy: -423.662 where: short stacking energy: -168.108 Base-Backbone interact. energy: -0.001 local terms energy: -159.365955 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -560.043686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.664614 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.001 local terms energy: -133.920860 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -531.882358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.882358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.933437 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.077 local terms energy: -132.927739 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -514.360389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.360389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191015 (E_RNA) where: Base-Base interactions energy: -374.563 where: short stacking energy: -136.889 Base-Backbone interact. energy: -0.179 local terms energy: -141.449672 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -523.491075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.491075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.499983 (E_RNA) where: Base-Base interactions energy: -378.392 where: short stacking energy: -143.275 Base-Backbone interact. energy: 0.080 local terms energy: -146.187057 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -502.171610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.171610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.126678 (E_RNA) where: Base-Base interactions energy: -369.517 where: short stacking energy: -134.092 Base-Backbone interact. energy: -1.445 local terms energy: -132.163886 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -41.373 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: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -445.830560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.830560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.041687 (E_RNA) where: Base-Base interactions energy: -332.794 where: short stacking energy: -125.429 Base-Backbone interact. energy: -1.160 local terms energy: -123.087143 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 11.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -588.471513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.888099 (E_RNA) where: Base-Base interactions energy: -429.187 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.164 local terms energy: -159.536769 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -51.316 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: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -585.849968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.849968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985000 (E_RNA) where: Base-Base interactions energy: -431.049 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.008 local terms energy: -157.073673 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -574.632943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.632943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.967832 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.002 local terms energy: -151.725698 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.332 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -579.843559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.843559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186562 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -160.467 Base-Backbone interact. energy: -0.001 local terms energy: -160.356746 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -563.103226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.103226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.379924 (E_RNA) where: Base-Base interactions energy: -417.093 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.122 local terms energy: -146.164650 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -538.211589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.211589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.083280 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -141.595 Base-Backbone interact. energy: 0.688 local terms energy: -145.541629 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -41.053 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: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -503.047567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.047567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.989599 (E_RNA) where: Base-Base interactions energy: -373.776 where: short stacking energy: -138.826 Base-Backbone interact. energy: 0.993 local terms energy: -133.206257 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -510.106113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.106113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.567056 (E_RNA) where: Base-Base interactions energy: -363.654 where: short stacking energy: -128.608 Base-Backbone interact. energy: 0.581 local terms energy: -148.494247 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -37.487 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -449.532452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.532452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.341300 (E_RNA) where: Base-Base interactions energy: -323.928 where: short stacking energy: -122.258 Base-Backbone interact. energy: -0.447 local terms energy: -133.966658 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 8.809 (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: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -468.203313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.203313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.164204 (E_RNA) where: Base-Base interactions energy: -360.030 where: short stacking energy: -127.229 Base-Backbone interact. energy: -0.539 local terms energy: -113.595161 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -589.469600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.469600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738021 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.006 local terms energy: -163.989783 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -586.696320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.951227 (E_RNA) where: Base-Base interactions energy: -425.308 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.001 local terms energy: -161.642720 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -50.909 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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -582.838039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.838039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.240010 (E_RNA) where: Base-Base interactions energy: -412.132 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.005 local terms energy: -171.784978 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -585.226212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.651471 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.000 local terms energy: -156.575788 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.094 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -569.406107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.075461 (E_RNA) where: Base-Base interactions energy: -414.754 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.795 local terms energy: -154.526342 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -47.915 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: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -497.516675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.516675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.482579 (E_RNA) where: Base-Base interactions energy: -361.973 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.251 local terms energy: -138.145108 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -513.141039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.141039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.880374 (E_RNA) where: Base-Base interactions energy: -371.324 where: short stacking energy: -126.476 Base-Backbone interact. energy: -0.540 local terms energy: -142.016784 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -501.878123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.878123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.107796 (E_RNA) where: Base-Base interactions energy: -370.290 where: short stacking energy: -131.364 Base-Backbone interact. energy: -0.592 local terms energy: -133.225863 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -454.667472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.667472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.678303 (E_RNA) where: Base-Base interactions energy: -338.134 where: short stacking energy: -120.770 Base-Backbone interact. energy: -1.108 local terms energy: -121.436090 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -484.969724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.969724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.116302 (E_RNA) where: Base-Base interactions energy: -363.724 where: short stacking energy: -133.227 Base-Backbone interact. energy: 0.877 local terms energy: -126.268578 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -36.972 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -606.350115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.350115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.575923 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -168.834 Base-Backbone interact. energy: -0.002 local terms energy: -171.882628 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -51.494 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: 104 Temperature: 0.950000 Total energy: -590.131454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226334 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.005 local terms energy: -164.937793 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -51.369 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: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -583.355774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.355774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.856565 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.003 local terms energy: -156.562332 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.121 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -572.108901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.108901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447897 (E_RNA) where: Base-Base interactions energy: -417.960 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.002 local terms energy: -154.485788 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -51.365 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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -573.156663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.156663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.782086 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.123 local terms energy: -151.215409 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -49.795 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -516.888911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.888911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.977603 (E_RNA) where: Base-Base interactions energy: -382.569 where: short stacking energy: -139.541 Base-Backbone interact. energy: -0.333 local terms energy: -135.146614 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -509.611731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.611731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.913580 (E_RNA) where: Base-Base interactions energy: -381.343 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.393 local terms energy: -129.177468 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -506.335140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.335140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.916749 (E_RNA) where: Base-Base interactions energy: -378.791 where: short stacking energy: -122.017 Base-Backbone interact. energy: -0.448 local terms energy: -127.678138 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -497.116492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.116492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.512667 (E_RNA) where: Base-Base interactions energy: -374.935 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.683 local terms energy: -122.895176 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -37.931 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: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -454.450975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.450975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.181715 (E_RNA) where: Base-Base interactions energy: -335.078 where: short stacking energy: -122.043 Base-Backbone interact. energy: -0.628 local terms energy: -124.476074 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 5.731 (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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -599.228671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.228671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.339578 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.001 local terms energy: -168.355931 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -590.556839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.556839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848071 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.045 local terms energy: -165.046539 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -52.875 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: 105 Temperature: 1.000000 Total energy: -579.830044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.530728 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.004 local terms energy: -153.057032 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -49.544 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: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -574.847927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.847927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.432912 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.179 local terms energy: -157.166296 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -570.567859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.567859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.199576 (E_RNA) where: Base-Base interactions energy: -409.803 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.005 local terms energy: -161.391602 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.900 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: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -525.161756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.161756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.502951 (E_RNA) where: Base-Base interactions energy: -384.117 where: short stacking energy: -146.689 Base-Backbone interact. energy: 0.776 local terms energy: -142.161929 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -495.034345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.034345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.283651 (E_RNA) where: Base-Base interactions energy: -374.698 where: short stacking energy: -138.902 Base-Backbone interact. energy: -1.093 local terms energy: -121.714572 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -501.424241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.424241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.862355 (E_RNA) where: Base-Base interactions energy: -367.836 where: short stacking energy: -127.688 Base-Backbone interact. energy: 3.016 local terms energy: -138.042396 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -504.066822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.066822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.966265 (E_RNA) where: Base-Base interactions energy: -367.639 where: short stacking energy: -131.871 Base-Backbone interact. energy: 0.742 local terms energy: -138.069597 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -450.787915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.787915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.097490 (E_RNA) where: Base-Base interactions energy: -325.386 where: short stacking energy: -125.051 Base-Backbone interact. energy: -1.059 local terms energy: -128.652486 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -598.058864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.058864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.209662 (E_RNA) where: Base-Base interactions energy: -438.872 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.000 local terms energy: -159.336774 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -52.594 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: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -593.353261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.353261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.439215 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.004 local terms energy: -156.408917 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -47.973 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: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -575.148027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.148027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385958 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.002 local terms energy: -154.356419 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.992 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: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -575.452857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.804047 (E_RNA) where: Base-Base interactions energy: -425.727 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.124 local terms energy: -149.953378 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -571.036369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439796 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.002 local terms energy: -151.917174 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -519.660131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.660131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.052696 (E_RNA) where: Base-Base interactions energy: -385.532 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.394 local terms energy: -135.258645 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -508.474212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.474212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.923547 (E_RNA) where: Base-Base interactions energy: -371.676 where: short stacking energy: -135.231 Base-Backbone interact. energy: 1.135 local terms energy: -139.382103 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -487.994935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.994935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.735274 (E_RNA) where: Base-Base interactions energy: -352.496 where: short stacking energy: -130.322 Base-Backbone interact. energy: 0.009 local terms energy: -140.326399 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -494.453477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.453477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.184172 (E_RNA) where: Base-Base interactions energy: -365.671 where: short stacking energy: -135.896 Base-Backbone interact. energy: 1.258 local terms energy: -133.771604 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -429.621971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.621971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.436083 (E_RNA) where: Base-Base interactions energy: -323.452 where: short stacking energy: -124.268 Base-Backbone interact. energy: -1.888 local terms energy: -113.095295 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -33.294 Dist. restrs. and SS energy: 8.814 (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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -595.309679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.309679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.408789 (E_RNA) where: Base-Base interactions energy: -431.481 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.001 local terms energy: -163.927358 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -594.269785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.269785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.431576 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.042 local terms energy: -166.169145 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -580.054505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.054505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.180377 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.008 local terms energy: -155.414045 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -574.474349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.474349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.838147 (E_RNA) where: Base-Base interactions energy: -410.834 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.000 local terms energy: -164.004398 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -564.275211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.275211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.455622 (E_RNA) where: Base-Base interactions energy: -413.665 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.003 local terms energy: -150.787356 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -507.420229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.420229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.544604 (E_RNA) where: Base-Base interactions energy: -369.695 where: short stacking energy: -133.323 Base-Backbone interact. energy: 0.474 local terms energy: -139.323532 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -512.045917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.045917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.672222 (E_RNA) where: Base-Base interactions energy: -378.728 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.149 local terms energy: -136.794910 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -519.000491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.000491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.770558 (E_RNA) where: Base-Base interactions energy: -382.146 where: short stacking energy: -133.784 Base-Backbone interact. energy: 0.467 local terms energy: -138.092108 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -496.541383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.541383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.224345 (E_RNA) where: Base-Base interactions energy: -373.950 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.348 local terms energy: -122.926473 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -428.420692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.420692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.632381 (E_RNA) where: Base-Base interactions energy: -319.902 where: short stacking energy: -114.169 Base-Backbone interact. energy: -1.298 local terms energy: -119.432378 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 12.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -602.773023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.773023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.823714 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.001 local terms energy: -164.828771 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -586.840815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.840815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397698 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.165 local terms energy: -161.925120 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -601.968035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.393975 (E_RNA) where: Base-Base interactions energy: -442.027 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.001 local terms energy: -160.365288 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -575.645133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.645133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.876775 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.002 local terms energy: -151.979587 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -533.600921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.600921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.151578 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -138.578 Base-Backbone interact. energy: -0.223 local terms energy: -137.705465 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -556.139571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.139571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.606683 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -159.369 Base-Backbone interact. energy: 1.309 local terms energy: -145.455548 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -530.372821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.372821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.989630 (E_RNA) where: Base-Base interactions energy: -383.181 where: short stacking energy: -137.691 Base-Backbone interact. energy: 0.361 local terms energy: -148.169382 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -42.151 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: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -504.657106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.657106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.909478 (E_RNA) where: Base-Base interactions energy: -377.806 where: short stacking energy: -142.996 Base-Backbone interact. energy: 4.465 local terms energy: -132.568783 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -499.490924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.490924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.453189 (E_RNA) where: Base-Base interactions energy: -361.283 where: short stacking energy: -134.383 Base-Backbone interact. energy: 0.642 local terms energy: -141.807476 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -431.831221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.831221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.926502 (E_RNA) where: Base-Base interactions energy: -315.559 where: short stacking energy: -111.139 Base-Backbone interact. energy: -1.134 local terms energy: -120.233690 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -603.637853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.637853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.811289 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.002 local terms energy: -172.857384 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.758 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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -595.767129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.767129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.365722 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.001 local terms energy: -160.790973 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -584.290781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.290781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.693799 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.001 local terms energy: -162.961512 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -578.394650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.508548 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.413 local terms energy: -146.503059 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -541.506534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.506534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.887933 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -144.970 Base-Backbone interact. energy: -0.715 local terms energy: -147.308840 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -560.104715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902612 (E_RNA) where: Base-Base interactions energy: -422.720 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.005 local terms energy: -138.266541 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -519.661363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.661363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.641757 (E_RNA) where: Base-Base interactions energy: -390.484 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.681 local terms energy: -129.476618 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -506.413624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.413624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.886389 (E_RNA) where: Base-Base interactions energy: -368.774 where: short stacking energy: -137.749 Base-Backbone interact. energy: -0.068 local terms energy: -139.370834 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -500.815915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.815915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.634854 (E_RNA) where: Base-Base interactions energy: -368.353 where: short stacking energy: -137.398 Base-Backbone interact. energy: 0.033 local terms energy: -133.314352 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -443.191149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.191149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.541248 (E_RNA) where: Base-Base interactions energy: -325.867 where: short stacking energy: -122.539 Base-Backbone interact. energy: -1.580 local terms energy: -124.094320 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: 8.350 (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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -595.324905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.324905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.488866 (E_RNA) where: Base-Base interactions energy: -431.636 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.001 local terms energy: -163.851481 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -598.119923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.436387 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.043 local terms energy: -165.612901 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -579.520569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.851928 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.004 local terms energy: -154.492349 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -574.137882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.137882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.339372 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.001 local terms energy: -153.924937 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.072 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: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -559.868652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.868652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.988034 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.001 local terms energy: -147.864884 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.548 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -520.865767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.865767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.070134 (E_RNA) where: Base-Base interactions energy: -383.059 where: short stacking energy: -137.761 Base-Backbone interact. energy: 1.844 local terms energy: -140.854891 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -520.743484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.743484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.990025 (E_RNA) where: Base-Base interactions energy: -390.047 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.342 local terms energy: -132.678041 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -516.971365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.971365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.366192 (E_RNA) where: Base-Base interactions energy: -372.544 where: short stacking energy: -138.275 Base-Backbone interact. energy: 1.924 local terms energy: -147.746285 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -40.348 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: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -492.356280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.356280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.761317 (E_RNA) where: Base-Base interactions energy: -368.956 where: short stacking energy: -139.483 Base-Backbone interact. energy: 2.125 local terms energy: -126.930271 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -420.636549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.636549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.029123 (E_RNA) where: Base-Base interactions energy: -323.315 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.946 local terms energy: -100.768054 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -596.627647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.627647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.874904 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.001 local terms energy: -164.429970 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.527 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: 111 Temperature: 0.950000 Total energy: -592.426553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.426553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.657964 (E_RNA) where: Base-Base interactions energy: -431.054 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.005 local terms energy: -161.599047 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -50.798 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -587.377681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695773 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -164.162 Base-Backbone interact. energy: 1.572 local terms energy: -165.987009 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -578.273992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.273992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816484 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.001 local terms energy: -158.286798 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.722 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: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -568.428822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.428822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.151467 (E_RNA) where: Base-Base interactions energy: -421.880 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.020 local terms energy: -147.251833 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -514.539300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.539300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.100734 (E_RNA) where: Base-Base interactions energy: -387.396 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.016 local terms energy: -131.077336 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -508.139494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.139494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.269651 (E_RNA) where: Base-Base interactions energy: -382.354 where: short stacking energy: -139.142 Base-Backbone interact. energy: 1.050 local terms energy: -127.965808 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -41.428 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: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -494.195263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.195263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.111304 (E_RNA) where: Base-Base interactions energy: -360.852 where: short stacking energy: -132.619 Base-Backbone interact. energy: 1.685 local terms energy: -136.043876 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -502.647054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.647054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.026674 (E_RNA) where: Base-Base interactions energy: -387.556 where: short stacking energy: -135.114 Base-Backbone interact. energy: 4.570 local terms energy: -122.040913 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -36.401 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: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -416.402912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.402912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.075583 (E_RNA) where: Base-Base interactions energy: -311.344 where: short stacking energy: -109.603 Base-Backbone interact. energy: -1.739 local terms energy: -111.992693 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -600.673431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.673431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.733376 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.003 local terms energy: -161.247200 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -49.209 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: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -585.256637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.256637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.409886 (E_RNA) where: Base-Base interactions energy: -428.332 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.002 local terms energy: -157.076108 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -585.848498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.848498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021883 (E_RNA) where: Base-Base interactions energy: -423.681 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.293 local terms energy: -162.048446 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -577.161268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.161268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272183 (E_RNA) where: Base-Base interactions energy: -428.150 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.000 local terms energy: -149.121611 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -556.862317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.564375 (E_RNA) where: Base-Base interactions energy: -406.872 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.007 local terms energy: -154.875601 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -523.560533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.560533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.940192 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -144.859 Base-Backbone interact. energy: -0.037 local terms energy: -134.649925 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -488.176205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.176205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.977276 (E_RNA) where: Base-Base interactions energy: -377.320 where: short stacking energy: -139.657 Base-Backbone interact. energy: 0.359 local terms energy: -117.117401 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -488.463186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.463186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.359280 (E_RNA) where: Base-Base interactions energy: -362.766 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.397 local terms energy: -129.196619 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -487.848658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.848658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.962666 (E_RNA) where: Base-Base interactions energy: -358.055 where: short stacking energy: -124.285 Base-Backbone interact. energy: -0.459 local terms energy: -131.449177 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -401.937708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.937708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.992019 (E_RNA) where: Base-Base interactions energy: -287.945 where: short stacking energy: -104.676 Base-Backbone interact. energy: -0.479 local terms energy: -122.568023 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 9.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -594.890566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.890566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.171492 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.000 local terms energy: -160.511006 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -585.144778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.144778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.477003 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.004 local terms energy: -157.633798 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -581.169709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.169709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.539160 (E_RNA) where: Base-Base interactions energy: -422.604 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.001 local terms energy: -159.015929 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -582.147734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429821 (E_RNA) where: Base-Base interactions energy: -427.372 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.015 local terms energy: -155.042682 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -561.820441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.820441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.996454 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -153.240 Base-Backbone interact. energy: 1.357 local terms energy: -147.665588 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -498.878748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.878748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.703924 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -129.940 Base-Backbone interact. energy: -1.345 local terms energy: -132.008420 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -535.824775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.824775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.176764 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -146.738 Base-Backbone interact. energy: 1.807 local terms energy: -136.851301 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.851 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -493.228652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.228652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.909175 (E_RNA) where: Base-Base interactions energy: -364.319 where: short stacking energy: -129.410 Base-Backbone interact. energy: -1.386 local terms energy: -131.730928 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -492.864524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.864524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.321063 (E_RNA) where: Base-Base interactions energy: -354.420 where: short stacking energy: -126.519 Base-Backbone interact. energy: 0.427 local terms energy: -140.328292 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -391.876510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.876510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.913334 (E_RNA) where: Base-Base interactions energy: -287.715 where: short stacking energy: -104.948 Base-Backbone interact. energy: -1.093 local terms energy: -107.104706 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -31.497 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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -593.762502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.762502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057845 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.005 local terms energy: -168.186648 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -585.957073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.957073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.451163 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.005 local terms energy: -166.360906 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -585.687066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.687066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776407 (E_RNA) where: Base-Base interactions energy: -431.257 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.003 local terms energy: -154.517291 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -576.045208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.045208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713529 (E_RNA) where: Base-Base interactions energy: -421.615 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.002 local terms energy: -155.097161 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -558.089755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419988 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.001 local terms energy: -146.671739 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -508.232367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.232367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.566374 (E_RNA) where: Base-Base interactions energy: -387.653 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.545 local terms energy: -121.658466 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -526.734230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.734230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.038121 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -142.532 Base-Backbone interact. energy: 1.058 local terms energy: -141.804788 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -497.205205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.205205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.759564 (E_RNA) where: Base-Base interactions energy: -363.228 where: short stacking energy: -138.822 Base-Backbone interact. energy: -0.964 local terms energy: -134.568214 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -39.511 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: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -419.465348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.465348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.224837 (E_RNA) where: Base-Base interactions energy: -320.826 where: short stacking energy: -112.569 Base-Backbone interact. energy: 0.147 local terms energy: -105.546117 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 6.759 (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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -489.072700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.072700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.999983 (E_RNA) where: Base-Base interactions energy: -362.060 where: short stacking energy: -130.618 Base-Backbone interact. energy: 1.386 local terms energy: -130.325430 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -598.372936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.372936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.855812 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.001 local terms energy: -170.568303 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -51.999 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: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -594.281133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.281133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.563872 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.002 local terms energy: -163.496456 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -47.880 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: 115 Temperature: 1.000000 Total energy: -584.924224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.924224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.024417 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.044 local terms energy: -157.582718 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.731 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -563.746849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.746849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.890702 (E_RNA) where: Base-Base interactions energy: -416.408 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.007 local terms energy: -148.138185 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -577.545006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.654597 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.012 local terms energy: -152.854036 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -530.867379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.867379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.905945 (E_RNA) where: Base-Base interactions energy: -393.778 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.290 local terms energy: -139.311225 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -514.386755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.386755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.386857 (E_RNA) where: Base-Base interactions energy: -382.057 where: short stacking energy: -142.961 Base-Backbone interact. energy: 0.811 local terms energy: -134.918301 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -490.611821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.611821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.406321 (E_RNA) where: Base-Base interactions energy: -370.034 where: short stacking energy: -131.164 Base-Backbone interact. energy: 0.086 local terms energy: -121.555146 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -412.171095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.171095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.829040 (E_RNA) where: Base-Base interactions energy: -308.679 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.282 local terms energy: -114.868076 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 11.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -482.710939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.710939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.439206 (E_RNA) where: Base-Base interactions energy: -354.222 where: short stacking energy: -126.412 Base-Backbone interact. energy: -2.057 local terms energy: -130.161117 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -601.225222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.225222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.503796 (E_RNA) where: Base-Base interactions energy: -431.606 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.002 local terms energy: -169.895782 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -51.272 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: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -588.084123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.084123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412872 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.008 local terms energy: -164.123621 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -587.290321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.290321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556379 (E_RNA) where: Base-Base interactions energy: -424.432 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.002 local terms energy: -163.122671 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -564.537914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.537914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.758606 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.420 local terms energy: -146.338019 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -540.927981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.927981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.569299 (E_RNA) where: Base-Base interactions energy: -400.373 where: short stacking energy: -149.531 Base-Backbone interact. energy: 0.985 local terms energy: -142.443728 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -549.155031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.155031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.291231 (E_RNA) where: Base-Base interactions energy: -414.437 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.010 local terms energy: -136.128591 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -517.044725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.044725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.243857 (E_RNA) where: Base-Base interactions energy: -373.984 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.046 local terms energy: -144.213667 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -37.224 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -491.688549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.688549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.850648 (E_RNA) where: Base-Base interactions energy: -366.110 where: short stacking energy: -134.464 Base-Backbone interact. energy: 2.893 local terms energy: -130.633042 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -486.680178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.680178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.315430 (E_RNA) where: Base-Base interactions energy: -358.332 where: short stacking energy: -133.513 Base-Backbone interact. energy: 0.583 local terms energy: -130.566054 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -39.305 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: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -399.517722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.517722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.494944 (E_RNA) where: Base-Base interactions energy: -301.416 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.676 local terms energy: -109.403396 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 11.977 (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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -599.126936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.126936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.374933 (E_RNA) where: Base-Base interactions energy: -428.841 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.000 local terms energy: -170.533635 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -51.601 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -588.557422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.557422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.194750 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.003 local terms energy: -157.433178 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -50.057 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: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -588.041901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.041901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680722 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.000 local terms energy: -161.302950 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -51.883 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: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -571.292260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.292260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.451778 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.030 local terms energy: -161.352439 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.847 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: 117 Temperature: 1.100000 Total energy: -543.782002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.782002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.289874 (E_RNA) where: Base-Base interactions energy: -398.941 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.177 local terms energy: -147.648079 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -529.707757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.707757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.808582 (E_RNA) where: Base-Base interactions energy: -397.075 where: short stacking energy: -146.743 Base-Backbone interact. energy: -1.025 local terms energy: -133.708805 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -549.510349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.510349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.975732 (E_RNA) where: Base-Base interactions energy: -402.509 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.004 local terms energy: -149.204636 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -493.665229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.665229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.490086 (E_RNA) where: Base-Base interactions energy: -361.533 where: short stacking energy: -129.757 Base-Backbone interact. energy: -1.563 local terms energy: -135.394689 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -484.573332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.573332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.682118 (E_RNA) where: Base-Base interactions energy: -363.274 where: short stacking energy: -131.243 Base-Backbone interact. energy: -0.645 local terms energy: -122.763701 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -36.701 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: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -407.570621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.570621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.633752 (E_RNA) where: Base-Base interactions energy: -306.388 where: short stacking energy: -110.262 Base-Backbone interact. energy: -0.545 local terms energy: -110.701700 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 10.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -604.079548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.079548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894056 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.001 local terms energy: -170.672963 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -52.150 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -594.869796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.869796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.979736 (E_RNA) where: Base-Base interactions energy: -431.765 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.001 local terms energy: -163.213682 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -52.089 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -587.858420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.858420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.014741 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.004 local terms energy: -162.375834 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -49.800 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -574.643854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.643854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.227236 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -159.401 Base-Backbone interact. energy: -0.053 local terms energy: -156.872275 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -531.830573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.830573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.188332 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -142.928 Base-Backbone interact. energy: -0.702 local terms energy: -146.468986 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -524.190203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.190203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.206484 (E_RNA) where: Base-Base interactions energy: -380.282 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.009 local terms energy: -146.656824 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -550.929598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.929598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.158473 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.008 local terms energy: -144.591164 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -505.656906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.656906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.461167 (E_RNA) where: Base-Base interactions energy: -377.182 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.653 local terms energy: -129.626304 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -479.469237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.469237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.397894 (E_RNA) where: Base-Base interactions energy: -352.600 where: short stacking energy: -137.825 Base-Backbone interact. energy: 1.869 local terms energy: -130.666717 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -401.197770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.197770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.420694 (E_RNA) where: Base-Base interactions energy: -294.150 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.836 local terms energy: -118.434377 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 12.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -598.263160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.674827 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.041 local terms energy: -167.415736 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -592.959020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.959020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.188562 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.003 local terms energy: -161.800928 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -589.861887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.861887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165385 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.001 local terms energy: -167.821628 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -52.439 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -576.200876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.200876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.953637 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.125 local terms energy: -156.370748 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.922 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -531.837907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.837907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.548408 (E_RNA) where: Base-Base interactions energy: -389.241 where: short stacking energy: -136.948 Base-Backbone interact. energy: -0.962 local terms energy: -142.345572 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -559.126897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.126897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.488608 (E_RNA) where: Base-Base interactions energy: -423.934 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.000 local terms energy: -136.146853 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -523.957069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.957069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.357212 (E_RNA) where: Base-Base interactions energy: -382.517 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.210 local terms energy: -141.963520 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -492.398596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.398596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.107226 (E_RNA) where: Base-Base interactions energy: -377.773 where: short stacking energy: -136.665 Base-Backbone interact. energy: 4.100 local terms energy: -121.242585 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -473.651949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.651949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.278427 (E_RNA) where: Base-Base interactions energy: -357.491 where: short stacking energy: -119.052 Base-Backbone interact. energy: 1.690 local terms energy: -121.477714 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -393.851198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.851198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.702319 (E_RNA) where: Base-Base interactions energy: -301.762 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.462 local terms energy: -105.172191 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 11.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -595.407164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.407164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521792 (E_RNA) where: Base-Base interactions energy: -431.894 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.003 local terms energy: -163.624995 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -52.581 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -586.690775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.690775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026774 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.122 local terms energy: -150.710827 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -48.662 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: 120 Temperature: 1.000000 Total energy: -585.058697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.058697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.531786 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.002 local terms energy: -156.493551 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -579.452107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.452107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.620736 (E_RNA) where: Base-Base interactions energy: -427.590 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.001 local terms energy: -152.029668 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -48.267 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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -572.690306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.690306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916364 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.001 local terms energy: -144.001542 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -524.886789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.886789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.484120 (E_RNA) where: Base-Base interactions energy: -389.585 where: short stacking energy: -149.914 Base-Backbone interact. energy: -1.609 local terms energy: -135.574225 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -515.539210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.539210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.691090 (E_RNA) where: Base-Base interactions energy: -389.097 where: short stacking energy: -138.901 Base-Backbone interact. energy: 0.164 local terms energy: -128.758150 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -514.398538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.398538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.876799 (E_RNA) where: Base-Base interactions energy: -381.575 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.076 local terms energy: -134.980062 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -472.957220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.957220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.608486 (E_RNA) where: Base-Base interactions energy: -360.200 where: short stacking energy: -130.371 Base-Backbone interact. energy: 2.370 local terms energy: -115.778412 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -9.870 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -37.273 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: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -409.783684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.783684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.607328 (E_RNA) where: Base-Base interactions energy: -309.258 where: short stacking energy: -115.976 Base-Backbone interact. energy: -0.773 local terms energy: -108.383608 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -598.041516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.258362 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.003 local terms energy: -162.858799 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -588.816596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086737 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.003 local terms energy: -162.852695 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -573.551437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.956968 (E_RNA) where: Base-Base interactions energy: -417.171 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.041 local terms energy: -156.744869 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -578.531727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.531727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911282 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.867 local terms energy: -162.963643 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -51.217 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: 121 Temperature: 1.100000 Total energy: -575.992769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.992769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160205 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.011 local terms energy: -155.849175 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -50.337 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: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -508.403645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.403645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.381843 (E_RNA) where: Base-Base interactions energy: -370.852 where: short stacking energy: -133.682 Base-Backbone interact. energy: -0.326 local terms energy: -138.203864 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -514.492571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.492571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.783081 (E_RNA) where: Base-Base interactions energy: -376.851 where: short stacking energy: -139.085 Base-Backbone interact. energy: 1.740 local terms energy: -140.672140 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -38.890 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: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -517.282757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.282757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.794554 (E_RNA) where: Base-Base interactions energy: -396.320 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.307 local terms energy: -121.167499 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -48.151 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: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -480.384663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.384663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.023023 (E_RNA) where: Base-Base interactions energy: -356.688 where: short stacking energy: -123.330 Base-Backbone interact. energy: -0.506 local terms energy: -128.829104 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 5.638 (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: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -409.952837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.952837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.556660 (E_RNA) where: Base-Base interactions energy: -305.846 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.133 local terms energy: -108.577312 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -594.014753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259598 (E_RNA) where: Base-Base interactions energy: -430.961 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.003 local terms energy: -163.295380 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -587.618594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.618594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.852026 (E_RNA) where: Base-Base interactions energy: -436.128 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.133 local terms energy: -152.490485 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.233 (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: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -582.916633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.916633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.937485 (E_RNA) where: Base-Base interactions energy: -424.619 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.004 local terms energy: -158.314104 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -576.196510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.196510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.572348 (E_RNA) where: Base-Base interactions energy: -420.719 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.001 local terms energy: -156.650208 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -567.082000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.628855 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.044 local terms energy: -148.957591 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -512.484986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.484986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.096961 (E_RNA) where: Base-Base interactions energy: -378.543 where: short stacking energy: -132.688 Base-Backbone interact. energy: -0.765 local terms energy: -133.788819 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -37.339 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: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -517.214656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.214656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.721146 (E_RNA) where: Base-Base interactions energy: -380.028 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.036 local terms energy: -137.657123 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -40.191 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: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -531.740698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.740698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.314120 (E_RNA) where: Base-Base interactions energy: -390.318 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.621 local terms energy: -141.375093 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -46.091 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -475.864487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.864487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.763585 (E_RNA) where: Base-Base interactions energy: -351.966 where: short stacking energy: -129.230 Base-Backbone interact. energy: 0.627 local terms energy: -127.424584 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 2.899 (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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -387.448029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.448029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.957025 (E_RNA) where: Base-Base interactions energy: -288.087 where: short stacking energy: -107.216 Base-Backbone interact. energy: -0.762 local terms energy: -111.107619 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -27.364 Dist. restrs. and SS energy: 12.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -594.283272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.283272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.682136 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.001 local terms energy: -163.315075 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -590.203745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.203745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.342547 (E_RNA) where: Base-Base interactions energy: -426.984 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.168 local terms energy: -163.190354 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -584.585455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767189 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.241 local terms energy: -161.526196 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -49.654 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -572.466113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.466113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.715214 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.002 local terms energy: -156.047869 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.890 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -578.620046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.620046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805485 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.002 local terms energy: -158.427615 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -515.704864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.704864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.226583 (E_RNA) where: Base-Base interactions energy: -377.002 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.601 local terms energy: -138.623422 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -507.117295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.117295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.270443 (E_RNA) where: Base-Base interactions energy: -358.521 where: short stacking energy: -125.773 Base-Backbone interact. energy: 1.448 local terms energy: -151.197033 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -502.018362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.018362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.246479 (E_RNA) where: Base-Base interactions energy: -367.974 where: short stacking energy: -132.032 Base-Backbone interact. energy: -0.082 local terms energy: -135.190726 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -522.716713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.716713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.181184 (E_RNA) where: Base-Base interactions energy: -385.190 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.390 local terms energy: -137.853377 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -425.291863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.291863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.466350 (E_RNA) where: Base-Base interactions energy: -321.813 where: short stacking energy: -125.963 Base-Backbone interact. energy: 0.052 local terms energy: -112.705626 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -592.821780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881323 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.013 local terms energy: -161.738420 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -48.517 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -585.992920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.992920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.248297 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.008 local terms energy: -161.445137 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -46.754 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -581.245463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.245463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.386387 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.057 local terms energy: -159.892251 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -587.638324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.638324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959132 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.001 local terms energy: -158.557037 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -566.154495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.154495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.560720 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.086 local terms energy: -149.882832 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -521.009531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.009531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.089971 (E_RNA) where: Base-Base interactions energy: -381.521 where: short stacking energy: -141.759 Base-Backbone interact. energy: 0.760 local terms energy: -142.854513 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -503.292973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.292973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.616474 (E_RNA) where: Base-Base interactions energy: -374.292 where: short stacking energy: -142.893 Base-Backbone interact. energy: 0.787 local terms energy: -131.111067 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -491.696784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.696784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.912939 (E_RNA) where: Base-Base interactions energy: -367.908 where: short stacking energy: -133.841 Base-Backbone interact. energy: 0.133 local terms energy: -128.137331 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -528.562323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.562323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.722829 (E_RNA) where: Base-Base interactions energy: -392.854 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.651 local terms energy: -137.216977 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -389.504038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.504038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.483787 (E_RNA) where: Base-Base interactions energy: -289.705 where: short stacking energy: -113.658 Base-Backbone interact. energy: -0.889 local terms energy: -108.889680 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 9.980 (S_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: 125 Temperature: 0.900000 Total energy: -589.424004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.424004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.800318 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.005 local terms energy: -164.004493 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -584.416440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.416440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858611 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -167.933 Base-Backbone interact. energy: -0.003 local terms energy: -160.724548 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -593.861090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.861090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.171210 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.001 local terms energy: -164.022201 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.413 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -581.225166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.225166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.883637 (E_RNA) where: Base-Base interactions energy: -418.463 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.001 local terms energy: -163.598671 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -561.053758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.053758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.271612 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.008 local terms energy: -151.445081 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -510.732140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.732140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.572770 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -136.398 Base-Backbone interact. energy: 0.287 local terms energy: -135.357441 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -505.536970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.536970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.999973 (E_RNA) where: Base-Base interactions energy: -381.831 where: short stacking energy: -142.357 Base-Backbone interact. energy: 1.835 local terms energy: -128.003830 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -521.024826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.024826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.510850 (E_RNA) where: Base-Base interactions energy: -375.341 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.057 local terms energy: -146.463606 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.486 (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: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -490.636869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.636869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479625 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -134.522 Base-Backbone interact. energy: 0.861 local terms energy: -122.990098 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -401.759373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.759373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.126347 (E_RNA) where: Base-Base interactions energy: -302.031 where: short stacking energy: -106.290 Base-Backbone interact. energy: -1.793 local terms energy: -106.302785 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -599.532649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.532649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709163 (E_RNA) where: Base-Base interactions energy: -436.249 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.007 local terms energy: -163.453527 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -586.904532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.904532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.084821 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.009 local terms energy: -159.088765 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -51.757 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: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -579.753482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.753482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.178651 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -158.467 Base-Backbone interact. energy: 0.173 local terms energy: -163.585858 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -578.465136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.465136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797913 (E_RNA) where: Base-Base interactions energy: -417.405 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.001 local terms energy: -161.392210 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -51.510 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: 126 Temperature: 1.100000 Total energy: -566.542666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588859 (E_RNA) where: Base-Base interactions energy: -414.265 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.001 local terms energy: -153.525722 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -521.402152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.402152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.757246 (E_RNA) where: Base-Base interactions energy: -385.631 where: short stacking energy: -145.293 Base-Backbone interact. energy: -1.675 local terms energy: -135.989899 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -555.364599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.364599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580248 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.003 local terms energy: -141.451166 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -500.737853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.706128 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -130.372 Base-Backbone interact. energy: 1.242 local terms energy: -141.929534 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -39.960 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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -408.618403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.618403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.260920 (E_RNA) where: Base-Base interactions energy: -309.218 where: short stacking energy: -127.703 Base-Backbone interact. energy: -0.161 local terms energy: -117.881680 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 18.643 (S_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: 126 Temperature: 1.350000 Total energy: -479.721214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.721214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.588924 (E_RNA) where: Base-Base interactions energy: -364.361 where: short stacking energy: -128.472 Base-Backbone interact. energy: 1.674 local terms energy: -122.901896 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -598.041357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.455280 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.045 local terms energy: -166.539566 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -49.891 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: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -584.072636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.072636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302130 (E_RNA) where: Base-Base interactions energy: -426.869 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.216 local terms energy: -159.588838 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -589.291148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656949 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.009 local terms energy: -159.887351 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -574.813801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.503816 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.034 local terms energy: -155.249032 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -572.445484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.445484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.794877 (E_RNA) where: Base-Base interactions energy: -422.547 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.008 local terms energy: -151.482478 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -555.435081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.435081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.181657 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.219 local terms energy: -151.863621 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -523.996083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.996083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.963068 (E_RNA) where: Base-Base interactions energy: -380.674 where: short stacking energy: -138.826 Base-Backbone interact. energy: -1.394 local terms energy: -143.895425 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -42.561 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: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -426.823728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.823728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.266994 (E_RNA) where: Base-Base interactions energy: -310.671 where: short stacking energy: -120.126 Base-Backbone interact. energy: -0.572 local terms energy: -127.023695 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -469.599526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.599526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.794820 (E_RNA) where: Base-Base interactions energy: -352.690 where: short stacking energy: -130.713 Base-Backbone interact. energy: -0.120 local terms energy: -120.984687 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -485.430884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.430884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.296623 (E_RNA) where: Base-Base interactions energy: -357.948 where: short stacking energy: -132.742 Base-Backbone interact. energy: 2.134 local terms energy: -135.482973 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -596.924919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.924919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308793 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.003 local terms energy: -167.856159 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -587.768972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.264047 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.001 local terms energy: -165.566962 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -586.954638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.427486 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.758 local terms energy: -165.025814 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.299 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -586.789060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.789060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.122901 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.002 local terms energy: -170.622383 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -52.361 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: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -574.438847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.438847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.540815 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.002 local terms energy: -163.120392 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -543.966162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.966162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.100889 (E_RNA) where: Base-Base interactions energy: -399.856 where: short stacking energy: -149.037 Base-Backbone interact. energy: -0.017 local terms energy: -146.344102 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -535.367474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.367474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.324185 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.858 local terms energy: -134.051746 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -400.087899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.087899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.659498 (E_RNA) where: Base-Base interactions energy: -297.144 where: short stacking energy: -105.189 Base-Backbone interact. energy: 1.575 local terms energy: -119.090258 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 14.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -451.739748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.739748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.625149 (E_RNA) where: Base-Base interactions energy: -338.518 where: short stacking energy: -121.666 Base-Backbone interact. energy: -0.169 local terms energy: -115.937823 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -463.379195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.379195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.515924 (E_RNA) where: Base-Base interactions energy: -342.314 where: short stacking energy: -121.994 Base-Backbone interact. energy: -1.495 local terms energy: -120.707007 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -595.011569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.011569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.332914 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.004 local terms energy: -162.833954 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -590.737611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.737611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788290 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.001 local terms energy: -164.057648 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.540 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: 129 Temperature: 1.000000 Total energy: -580.069431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.069431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.338510 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.578 local terms energy: -161.487515 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -51.048 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -591.461527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.461527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.976183 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.279 local terms energy: -155.631314 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -573.685557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.468633 (E_RNA) where: Base-Base interactions energy: -411.845 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.001 local terms energy: -162.621818 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -49.382 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: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -565.736516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.736516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.073612 (E_RNA) where: Base-Base interactions energy: -416.729 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.007 local terms energy: -149.337556 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.837 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: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -514.653321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.653321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.195749 (E_RNA) where: Base-Base interactions energy: -388.673 where: short stacking energy: -139.126 Base-Backbone interact. energy: 2.481 local terms energy: -130.004161 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -467.011236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.011236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.650454 (E_RNA) where: Base-Base interactions energy: -350.403 where: short stacking energy: -131.591 Base-Backbone interact. energy: 3.165 local terms energy: -121.412133 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 1.639 (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: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -428.872308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.872308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.610201 (E_RNA) where: Base-Base interactions energy: -320.547 where: short stacking energy: -120.517 Base-Backbone interact. energy: -0.414 local terms energy: -114.649615 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -481.304336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.304336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.777141 (E_RNA) where: Base-Base interactions energy: -351.356 where: short stacking energy: -129.291 Base-Backbone interact. energy: -0.906 local terms energy: -136.515202 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -600.751390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.751390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.831118 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.001 local terms energy: -171.198017 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -51.772 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -595.219711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.219711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.414705 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.041 local terms energy: -164.957998 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.470 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -584.531938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.531938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716570 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -160.963 Base-Backbone interact. energy: 0.758 local terms energy: -161.020486 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -576.165989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.165989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.479726 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.007 local terms energy: -156.007524 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -576.470299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.470299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.131360 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.007 local terms energy: -155.598827 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -557.290593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.290593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.549638 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.171 local terms energy: -152.382949 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -514.452116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.452116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.053169 (E_RNA) where: Base-Base interactions energy: -389.176 where: short stacking energy: -142.468 Base-Backbone interact. energy: -0.793 local terms energy: -125.084287 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -38.842 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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -481.832518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.832518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.852198 (E_RNA) where: Base-Base interactions energy: -357.205 where: short stacking energy: -125.413 Base-Backbone interact. energy: -0.040 local terms energy: -126.607108 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -499.871310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.871310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.896831 (E_RNA) where: Base-Base interactions energy: -371.929 where: short stacking energy: -129.450 Base-Backbone interact. energy: 0.278 local terms energy: -129.245801 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -38.510 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: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -395.733666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.733666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.892747 (E_RNA) where: Base-Base interactions energy: -298.026 where: short stacking energy: -119.005 Base-Backbone interact. energy: -0.748 local terms energy: -115.119210 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 18.159 (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: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -602.529130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.623383 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.000 local terms energy: -170.831141 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.862 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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -591.475098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.475098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.819220 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.000 local terms energy: -168.752420 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -587.388629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.388629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.782646 (E_RNA) where: Base-Base interactions energy: -425.707 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.157 local terms energy: -161.919135 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -579.028303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.028303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.463034 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.001 local terms energy: -158.835511 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -579.183542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.183542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536749 (E_RNA) where: Base-Base interactions energy: -417.374 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.007 local terms energy: -162.155966 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -563.475598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.673344 (E_RNA) where: Base-Base interactions energy: -418.414 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.002 local terms energy: -145.257308 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.649 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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -517.947994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.947994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.255800 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -135.578 Base-Backbone interact. energy: -1.390 local terms energy: -136.407128 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -42.129 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -495.782907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.782907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.705011 (E_RNA) where: Base-Base interactions energy: -364.667 where: short stacking energy: -137.491 Base-Backbone interact. energy: -0.453 local terms energy: -133.585097 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -489.667204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.667204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.175395 (E_RNA) where: Base-Base interactions energy: -370.360 where: short stacking energy: -133.009 Base-Backbone interact. energy: -0.303 local terms energy: -119.513198 where: bonds (distance) C4'-P energy: -10.760 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -416.858761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.858761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.923144 (E_RNA) where: Base-Base interactions energy: -311.956 where: short stacking energy: -105.073 Base-Backbone interact. energy: 1.148 local terms energy: -110.115313 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -602.378945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.378945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.520651 (E_RNA) where: Base-Base interactions energy: -433.219 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.003 local terms energy: -169.298966 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -51.817 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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -590.002167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.002167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.380804 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.001 local terms energy: -160.754197 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.938 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -587.271271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.271271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.491555 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.000 local terms energy: -166.876214 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.184 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: 132 Temperature: 1.050000 Total energy: -578.160183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.160183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.566030 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -160.339 Base-Backbone interact. energy: 0.573 local terms energy: -160.901993 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -51.077 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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -585.182438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.182438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.380506 (E_RNA) where: Base-Base interactions energy: -423.220 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.001 local terms energy: -162.159513 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -561.343065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.343065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.888506 (E_RNA) where: Base-Base interactions energy: -402.947 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.002 local terms energy: -160.405037 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -520.835321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.835321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.784419 (E_RNA) where: Base-Base interactions energy: -390.904 where: short stacking energy: -140.847 Base-Backbone interact. energy: -2.512 local terms energy: -128.368598 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -37.108 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: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -509.575748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.575748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.897691 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.432 local terms energy: -125.106917 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -487.558990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.558990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586884 (E_RNA) where: Base-Base interactions energy: -354.073 where: short stacking energy: -132.550 Base-Backbone interact. energy: 0.819 local terms energy: -137.333136 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -396.082295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.082295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.336548 (E_RNA) where: Base-Base interactions energy: -294.585 where: short stacking energy: -108.434 Base-Backbone interact. energy: 0.355 local terms energy: -109.106415 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -595.621377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.621377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906396 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.213 local terms energy: -161.157878 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -50.395 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -597.677448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.677448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.044762 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.001 local terms energy: -166.182117 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -582.016103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.016103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305054 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.010 local terms energy: -161.704550 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.973 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -579.465440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.465440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720400 (E_RNA) where: Base-Base interactions energy: -418.327 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.020 local terms energy: -161.373771 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -571.932682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.683830 (E_RNA) where: Base-Base interactions energy: -412.880 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.019 local terms energy: -159.785327 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.081 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: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -565.430248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.430248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.818182 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.000 local terms energy: -150.153379 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -510.872497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.872497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.532443 (E_RNA) where: Base-Base interactions energy: -383.270 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.366 local terms energy: -127.896155 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -38.454 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: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -491.024730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.024730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.133950 (E_RNA) where: Base-Base interactions energy: -359.923 where: short stacking energy: -136.738 Base-Backbone interact. energy: 0.566 local terms energy: -135.777060 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 4.109 (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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -496.151388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.151388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.015200 (E_RNA) where: Base-Base interactions energy: -365.787 where: short stacking energy: -136.385 Base-Backbone interact. energy: 1.554 local terms energy: -133.782066 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -390.626063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.626063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.296254 (E_RNA) where: Base-Base interactions energy: -287.503 where: short stacking energy: -112.272 Base-Backbone interact. energy: -0.043 local terms energy: -109.749484 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -592.091980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.091980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698773 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.003 local terms energy: -162.646307 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -588.995141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.995141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.223683 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.009 local terms energy: -162.214374 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -590.285753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.285753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.377511 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.001 local terms energy: -161.944913 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -572.626310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.626310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.519366 (E_RNA) where: Base-Base interactions energy: -415.376 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.000 local terms energy: -158.143127 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -571.495460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.495460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.725635 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.280 local terms energy: -156.688335 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -569.004996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.004996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.290751 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.001 local terms energy: -155.444157 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -507.198704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.198704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.961026 (E_RNA) where: Base-Base interactions energy: -379.455 where: short stacking energy: -135.973 Base-Backbone interact. energy: 0.616 local terms energy: -130.122411 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -36.538 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: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -510.442863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.442863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.871360 (E_RNA) where: Base-Base interactions energy: -374.669 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.088 local terms energy: -138.113989 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -510.712102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.712102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.484846 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -135.662 Base-Backbone interact. energy: -0.612 local terms energy: -132.506494 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -440.923026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.923026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.707854 (E_RNA) where: Base-Base interactions energy: -329.821 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.009 local terms energy: -116.877863 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -595.971808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.971808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.127718 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -171.101 Base-Backbone interact. energy: -0.001 local terms energy: -155.891895 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -587.197603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.197603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.710376 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.001 local terms energy: -161.523958 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.351 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: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -585.269654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.664230 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.001 local terms energy: -160.567933 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.249 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: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -577.942248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.942248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.370364 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.002 local terms energy: -162.395252 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -573.566743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.566743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675922 (E_RNA) where: Base-Base interactions energy: -420.820 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.001 local terms energy: -152.860148 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -566.589499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.589499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.034518 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.042 local terms energy: -155.821958 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -500.696314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.696314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.897982 (E_RNA) where: Base-Base interactions energy: -369.981 where: short stacking energy: -132.124 Base-Backbone interact. energy: -0.335 local terms energy: -131.582504 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -37.207 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: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -509.425297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.425297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.203004 (E_RNA) where: Base-Base interactions energy: -392.430 where: short stacking energy: -139.634 Base-Backbone interact. energy: 1.227 local terms energy: -119.000072 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -10.194 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -40.238 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: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -498.158531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.158531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.506522 (E_RNA) where: Base-Base interactions energy: -363.927 where: short stacking energy: -132.519 Base-Backbone interact. energy: -0.022 local terms energy: -136.557563 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -39.729 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: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -470.909109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.909109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.959302 (E_RNA) where: Base-Base interactions energy: -354.338 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.011 local terms energy: -119.611199 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -596.256430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.256430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482532 (E_RNA) where: Base-Base interactions energy: -431.671 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.002 local terms energy: -165.407628 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -585.768698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.768698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255809 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.001 local terms energy: -159.308981 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -583.161520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474837 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -158.773 Base-Backbone interact. energy: -0.000 local terms energy: -165.424441 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.459 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -580.020817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.020817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744158 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.001 local terms energy: -157.958514 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -571.632591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.632591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863785 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.000 local terms energy: -150.760897 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -47.975 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: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -572.696231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.696231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.030728 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.003 local terms energy: -151.277599 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -50.792 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -506.541294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.541294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.187563 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -140.012 Base-Backbone interact. energy: -0.439 local terms energy: -125.413834 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -497.523332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.523332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.180259 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -133.889 Base-Backbone interact. energy: 3.522 local terms energy: -136.187375 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -38.013 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: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -536.349663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.349663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.540912 (E_RNA) where: Base-Base interactions energy: -395.534 where: short stacking energy: -147.927 Base-Backbone interact. energy: -0.006 local terms energy: -141.000170 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -48.388 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -471.403262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.403262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.689245 (E_RNA) where: Base-Base interactions energy: -348.411 where: short stacking energy: -134.508 Base-Backbone interact. energy: -0.920 local terms energy: -125.357580 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -596.906692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.330996 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.042 local terms energy: -162.488691 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.424 (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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -589.339750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.339750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449319 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.005 local terms energy: -159.672822 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -50.635 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: 137 Temperature: 1.000000 Total energy: -584.633965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.292088 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.003 local terms energy: -165.164786 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -52.319 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -576.484230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.484230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.043703 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.008 local terms energy: -162.879414 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.824 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: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -574.083702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.083702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337069 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.241 local terms energy: -155.527926 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -562.007773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.007773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.653022 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.125 local terms energy: -147.989818 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.373 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -512.647186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.647186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.356025 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.331 local terms energy: -133.167846 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -548.905489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.905489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175484 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.004 local terms energy: -129.936216 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -47.105 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -490.493687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.493687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.608099 (E_RNA) where: Base-Base interactions energy: -360.887 where: short stacking energy: -123.589 Base-Backbone interact. energy: 0.273 local terms energy: -131.993962 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -474.304668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.304668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.310968 (E_RNA) where: Base-Base interactions energy: -358.202 where: short stacking energy: -135.168 Base-Backbone interact. energy: 0.198 local terms energy: -117.307696 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -37.092 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -595.150946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.150946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.292898 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -165.176 Base-Backbone interact. energy: 0.223 local terms energy: -164.256994 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.684 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: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -583.225880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.225880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697938 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.130 local terms energy: -161.093499 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -588.417960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.417960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.548283 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.003 local terms energy: -161.725338 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -48.818 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -580.597208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.597208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.725781 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.000 local terms energy: -154.276711 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -49.055 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: 138 Temperature: 1.100000 Total energy: -571.879674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.879674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670468 (E_RNA) where: Base-Base interactions energy: -410.899 where: short stacking energy: -154.569 Base-Backbone interact. energy: 0.070 local terms energy: -162.667252 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -561.396297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.396297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.956119 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.001 local terms energy: -157.855965 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -557.118206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.118206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622760 (E_RNA) where: Base-Base interactions energy: -415.248 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.001 local terms energy: -142.374146 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -504.310840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.310840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.352042 (E_RNA) where: Base-Base interactions energy: -362.487 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.892 local terms energy: -142.973331 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -507.645257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.645257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.989023 (E_RNA) where: Base-Base interactions energy: -371.755 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.735 local terms energy: -136.499792 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -484.035294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.035294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.742047 (E_RNA) where: Base-Base interactions energy: -365.734 where: short stacking energy: -136.092 Base-Backbone interact. energy: 1.251 local terms energy: -121.259269 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -589.609632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.609632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.814978 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.001 local terms energy: -169.251493 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -596.457100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.457100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734168 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -168.062 Base-Backbone interact. energy: -0.001 local terms energy: -165.554106 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -52.108 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -575.825487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.825487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.564870 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.004 local terms energy: -155.289950 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -569.166915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.166915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.503524 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.002 local terms energy: -161.708606 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -575.766982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260977 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.000 local terms energy: -157.738752 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -563.741813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256009 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.074 local terms energy: -153.441333 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.131 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -557.550251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.550251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.752011 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -143.844 Base-Backbone interact. energy: -0.003 local terms energy: -163.532290 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -498.146668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.146668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.395892 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -133.546 Base-Backbone interact. energy: -0.277 local terms energy: -138.433214 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 4.249 (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: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -491.992444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.992444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.554207 (E_RNA) where: Base-Base interactions energy: -370.088 where: short stacking energy: -134.513 Base-Backbone interact. energy: -0.783 local terms energy: -121.683435 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -485.987485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.987485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.771907 (E_RNA) where: Base-Base interactions energy: -363.190 where: short stacking energy: -130.522 Base-Backbone interact. energy: -0.879 local terms energy: -124.702879 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -594.045116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.045116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.229881 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -165.916 Base-Backbone interact. energy: -0.001 local terms energy: -161.993956 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.854 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: 140 Temperature: 0.950000 Total energy: -586.121455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.121455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449410 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.003 local terms energy: -154.739795 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -582.385606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.385606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.663540 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.001 local terms energy: -163.399294 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -571.593862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.593862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948743 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.001 local terms energy: -144.660145 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -565.005277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.005277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.225643 (E_RNA) where: Base-Base interactions energy: -406.707 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.001 local terms energy: -158.518068 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -562.873995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.873995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.243166 (E_RNA) where: Base-Base interactions energy: -411.895 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.001 local terms energy: -151.346908 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.187 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: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -507.693266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.693266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.178341 (E_RNA) where: Base-Base interactions energy: -377.888 where: short stacking energy: -133.408 Base-Backbone interact. energy: 2.902 local terms energy: -133.192623 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -38.439 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -535.712284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.712284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.116942 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.304 local terms energy: -132.152838 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -499.128999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.128999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.684428 (E_RNA) where: Base-Base interactions energy: -358.117 where: short stacking energy: -127.438 Base-Backbone interact. energy: 0.291 local terms energy: -142.858606 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -478.959638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.959638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.714611 (E_RNA) where: Base-Base interactions energy: -366.163 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.973 local terms energy: -117.578751 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -601.536858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.536858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718224 (E_RNA) where: Base-Base interactions energy: -434.954 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.001 local terms energy: -166.961162 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -584.225889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.225889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.475128 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.002 local terms energy: -159.780240 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -584.044821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.044821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.127198 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.241 local terms energy: -160.715455 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -580.083724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.137510 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.001 local terms energy: -155.494440 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -577.775067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.775067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.033034 (E_RNA) where: Base-Base interactions energy: -418.469 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.003 local terms energy: -159.560928 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -564.924734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.924734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.329871 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.000 local terms energy: -159.601268 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -502.212563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.212563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.703745 (E_RNA) where: Base-Base interactions energy: -366.209 where: short stacking energy: -135.071 Base-Backbone interact. energy: -0.831 local terms energy: -136.663639 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -536.030118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.030118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.577219 (E_RNA) where: Base-Base interactions energy: -404.722 where: short stacking energy: -151.906 Base-Backbone interact. energy: 0.259 local terms energy: -132.114467 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -44.915 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -501.078625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.078625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.887427 (E_RNA) where: Base-Base interactions energy: -376.968 where: short stacking energy: -137.140 Base-Backbone interact. energy: 0.745 local terms energy: -127.664927 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -476.455921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.455921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.591863 (E_RNA) where: Base-Base interactions energy: -349.643 where: short stacking energy: -134.949 Base-Backbone interact. energy: 1.360 local terms energy: -130.308892 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -590.929392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.025631 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.001 local terms energy: -154.593885 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -585.846311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.846311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.928583 (E_RNA) where: Base-Base interactions energy: -431.208 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.001 local terms energy: -154.719426 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.656 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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -583.422777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.422777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.591925 (E_RNA) where: Base-Base interactions energy: -429.123 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -154.468319 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -581.288858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.288858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.467267 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.002 local terms energy: -158.751481 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -571.044417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881540 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.123 local terms energy: -153.647248 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -571.017515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.017515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.755526 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.575 local terms energy: -158.458554 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.533 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -553.716231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.716231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.183675 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.213 local terms energy: -149.430676 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -509.183011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.183011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.792028 (E_RNA) where: Base-Base interactions energy: -377.632 where: short stacking energy: -140.793 Base-Backbone interact. energy: 0.116 local terms energy: -132.275733 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -515.768666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.768666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.112501 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -136.897 Base-Backbone interact. energy: -0.352 local terms energy: -143.668343 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -40.591 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -473.949328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.949328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.156845 (E_RNA) where: Base-Base interactions energy: -349.076 where: short stacking energy: -124.179 Base-Backbone interact. energy: -0.742 local terms energy: -126.636626 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -589.765652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.765652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.996709 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.139 local terms energy: -161.058369 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -585.939420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.939420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.162006 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.003 local terms energy: -157.442035 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -582.751501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.020305 (E_RNA) where: Base-Base interactions energy: -431.043 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.000 local terms energy: -151.977195 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.225 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -579.075663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.075663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.519144 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.003 local terms energy: -166.790315 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -561.389376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.389376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.677951 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -153.098 Base-Backbone interact. energy: -0.008 local terms energy: -154.335117 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -563.741806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.017357 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.001 local terms energy: -151.501489 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -48.803 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: 143 Temperature: 1.200000 Total energy: -554.173012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.795675 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.000 local terms energy: -147.409327 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -50.217 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: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -510.544120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.544120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.460592 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -140.067 Base-Backbone interact. energy: 2.324 local terms energy: -141.908935 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -492.169322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.169322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.978601 (E_RNA) where: Base-Base interactions energy: -361.303 where: short stacking energy: -135.660 Base-Backbone interact. energy: 3.847 local terms energy: -136.522716 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -465.214510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.214510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.002983 (E_RNA) where: Base-Base interactions energy: -345.076 where: short stacking energy: -120.818 Base-Backbone interact. energy: 1.037 local terms energy: -121.963562 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -594.095809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.095809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.328385 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.321 local terms energy: -167.636063 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -583.357673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.357673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982378 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.043 local terms energy: -155.559157 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -583.414767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.414767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834021 (E_RNA) where: Base-Base interactions energy: -424.450 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.012 local terms energy: -159.371845 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -578.853490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991300 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.131 local terms energy: -156.011837 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -565.923954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.923954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.212778 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -154.324 Base-Backbone interact. energy: -0.001 local terms energy: -149.608265 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -568.538113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.538113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.943456 (E_RNA) where: Base-Base interactions energy: -411.744 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.010 local terms energy: -157.189241 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -568.746189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.103074 (E_RNA) where: Base-Base interactions energy: -413.550 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.052 local terms energy: -155.590130 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -500.571713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.571713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.283368 (E_RNA) where: Base-Base interactions energy: -379.591 where: short stacking energy: -138.818 Base-Backbone interact. energy: 0.447 local terms energy: -122.139494 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -467.956967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.956967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.013361 (E_RNA) where: Base-Base interactions energy: -355.191 where: short stacking energy: -133.325 Base-Backbone interact. energy: 2.308 local terms energy: -118.131132 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -485.527245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.527245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.033031 (E_RNA) where: Base-Base interactions energy: -353.935 where: short stacking energy: -127.763 Base-Backbone interact. energy: 1.025 local terms energy: -138.123218 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -597.717259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.717259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.003742 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.000 local terms energy: -161.617882 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -588.024632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197025 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.013 local terms energy: -162.899880 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -47.558 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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -592.884757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.884757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174289 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.041 local terms energy: -165.705317 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -574.076589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.076589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.350538 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.124 local terms energy: -145.893000 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -574.814539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.814539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027774 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.575 local terms energy: -158.747133 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -49.835 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: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -576.673131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.673131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.841933 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.001 local terms energy: -157.009756 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -549.891249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.891249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145638 (E_RNA) where: Base-Base interactions energy: -395.945 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.003 local terms energy: -154.197770 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -502.587589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.587589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.932778 (E_RNA) where: Base-Base interactions energy: -374.160 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.703 local terms energy: -129.248910 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -448.098565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.098565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.508924 (E_RNA) where: Base-Base interactions energy: -351.750 where: short stacking energy: -124.720 Base-Backbone interact. energy: -1.306 local terms energy: -101.453071 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -480.906981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.906981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.990732 (E_RNA) where: Base-Base interactions energy: -357.522 where: short stacking energy: -131.585 Base-Backbone interact. energy: -0.595 local terms energy: -124.874487 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -597.816676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.088198 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.002 local terms energy: -161.118985 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -588.435721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.435721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.701138 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.042 local terms energy: -154.070522 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -578.350844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630760 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.043 local terms energy: -146.642767 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -575.871172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.871172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.966728 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.007 local terms energy: -150.446781 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -574.430219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.430219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.718428 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.000 local terms energy: -152.547442 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -561.946301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.946301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267727 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.002 local terms energy: -156.169821 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -47.742 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: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -553.012949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.503967 (E_RNA) where: Base-Base interactions energy: -415.438 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.004 local terms energy: -139.487852 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -524.929070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.929070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.200805 (E_RNA) where: Base-Base interactions energy: -394.555 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.292 local terms energy: -130.353248 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -40.243 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: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -476.054835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.054835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.138747 (E_RNA) where: Base-Base interactions energy: -349.817 where: short stacking energy: -121.690 Base-Backbone interact. energy: -0.295 local terms energy: -128.026872 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -445.468921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.468921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.826268 (E_RNA) where: Base-Base interactions energy: -337.082 where: short stacking energy: -121.766 Base-Backbone interact. energy: -1.261 local terms energy: -115.730041 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -588.437427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.437427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697121 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.002 local terms energy: -158.748933 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -585.970887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.970887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.551027 (E_RNA) where: Base-Base interactions energy: -423.007 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.001 local terms energy: -163.854668 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -577.513896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.513896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.868804 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.001 local terms energy: -159.129770 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -583.483240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.690029 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.001 local terms energy: -149.770507 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -558.837858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.837858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.093321 (E_RNA) where: Base-Base interactions energy: -404.968 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.010 local terms energy: -154.114816 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -49.513 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: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -568.004741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.004741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302483 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.005 local terms energy: -144.390735 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -554.122463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.122463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.362698 (E_RNA) where: Base-Base interactions energy: -408.950 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.239 local terms energy: -145.472086 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -514.176432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.176432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.923918 (E_RNA) where: Base-Base interactions energy: -381.227 where: short stacking energy: -143.475 Base-Backbone interact. energy: -0.072 local terms energy: -133.671975 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -479.055018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.055018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.797114 (E_RNA) where: Base-Base interactions energy: -345.870 where: short stacking energy: -122.716 Base-Backbone interact. energy: 1.042 local terms energy: -135.968549 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -468.504868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.504868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.753242 (E_RNA) where: Base-Base interactions energy: -338.115 where: short stacking energy: -121.336 Base-Backbone interact. energy: -1.710 local terms energy: -132.552291 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -591.531042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.531042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.888045 (E_RNA) where: Base-Base interactions energy: -423.129 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.243 local terms energy: -168.516084 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -580.576989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.576989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.786821 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.001 local terms energy: -148.308825 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -578.559707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.559707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.576749 (E_RNA) where: Base-Base interactions energy: -422.225 where: short stacking energy: -160.448 Base-Backbone interact. energy: -0.002 local terms energy: -156.349704 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -47.826 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: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -583.398864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.939651 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.001 local terms energy: -161.219239 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -578.602013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.602013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.822006 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -161.340 Base-Backbone interact. energy: -0.006 local terms energy: -156.519764 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -558.263315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.263315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271113 (E_RNA) where: Base-Base interactions energy: -405.725 where: short stacking energy: -156.916 Base-Backbone interact. energy: 0.226 local terms energy: -153.771969 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -47.325 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -558.738253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.738253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.957295 (E_RNA) where: Base-Base interactions energy: -412.137 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.001 local terms energy: -150.580363 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.761 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -525.760399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.760399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.131943 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -141.348 Base-Backbone interact. energy: 0.074 local terms energy: -142.223554 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -487.140114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.140114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.919325 (E_RNA) where: Base-Base interactions energy: -364.851 where: short stacking energy: -127.481 Base-Backbone interact. energy: 2.295 local terms energy: -128.232285 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.869 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -470.524007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.524007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.359303 (E_RNA) where: Base-Base interactions energy: -345.941 where: short stacking energy: -123.410 Base-Backbone interact. energy: -0.138 local terms energy: -126.280573 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -594.312483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.312483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.676850 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.294 local terms energy: -166.068690 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -585.621738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.621738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.948396 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.004 local terms energy: -162.471917 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.327 (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: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -585.575410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.575410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.745235 (E_RNA) where: Base-Base interactions energy: -432.773 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.001 local terms energy: -152.971944 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -51.999 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: 149 Temperature: 1.050000 Total energy: -580.280880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.280880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452841 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.001 local terms energy: -159.561763 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -583.768734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.768734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.932501 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.008 local terms energy: -166.733263 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -51.055 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: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -564.858233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.858233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057214 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.123 local terms energy: -152.199985 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -48.766 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: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -556.037261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.037261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.359684 (E_RNA) where: Base-Base interactions energy: -411.420 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.004 local terms energy: -144.935850 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -49.390 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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -481.989360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.989360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.557837 (E_RNA) where: Base-Base interactions energy: -355.690 where: short stacking energy: -127.612 Base-Backbone interact. energy: 1.466 local terms energy: -133.123055 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -504.471487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.471487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.166388 (E_RNA) where: Base-Base interactions energy: -371.028 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.044 local terms energy: -135.093961 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -476.068814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.068814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.198116 (E_RNA) where: Base-Base interactions energy: -352.039 where: short stacking energy: -125.803 Base-Backbone interact. energy: 1.306 local terms energy: -126.464873 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -600.288939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.522418 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.412 local terms energy: -166.357679 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.901 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -591.852974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.852974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228485 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.239 local terms energy: -166.869435 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -582.550269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.550269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.793271 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -159.798 Base-Backbone interact. energy: -0.000 local terms energy: -158.855810 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -580.648163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.648163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697289 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.005 local terms energy: -154.622803 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -50.779 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: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -570.436825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.436825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.760772 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.000 local terms energy: -158.488969 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -51.394 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: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -566.303693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.797390 (E_RNA) where: Base-Base interactions energy: -414.840 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.002 local terms energy: -151.955968 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -563.610342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.933193 (E_RNA) where: Base-Base interactions energy: -399.772 where: short stacking energy: -147.559 Base-Backbone interact. energy: -1.205 local terms energy: -162.956163 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -510.964727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.964727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.372441 (E_RNA) where: Base-Base interactions energy: -377.115 where: short stacking energy: -134.967 Base-Backbone interact. energy: 0.212 local terms energy: -134.469047 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -38.946 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: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -494.802207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.802207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.683328 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -136.555 Base-Backbone interact. energy: 3.491 local terms energy: -134.941261 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -475.468270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.468270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.978559 (E_RNA) where: Base-Base interactions energy: -353.139 where: short stacking energy: -128.409 Base-Backbone interact. energy: 2.144 local terms energy: -126.983360 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -593.444913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.603317 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.001 local terms energy: -167.705138 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -590.533211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.533211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110405 (E_RNA) where: Base-Base interactions energy: -426.816 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.003 local terms energy: -164.324982 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -588.549491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.549491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.502501 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.291 local terms energy: -169.866280 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -576.846230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.846230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.970645 (E_RNA) where: Base-Base interactions energy: -419.203 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.000 local terms energy: -158.110600 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -581.621605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.621605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.996057 (E_RNA) where: Base-Base interactions energy: -420.140 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.001 local terms energy: -161.854987 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -565.776900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.776900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.249731 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.015 local terms energy: -143.696540 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -49.593 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: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -553.492590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.492590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.904143 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.000 local terms energy: -141.612586 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -47.736 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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -503.845718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.845718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.202728 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -130.230 Base-Backbone interact. energy: -0.315 local terms energy: -124.145798 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -34.775 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -506.991212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.991212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.430762 (E_RNA) where: Base-Base interactions energy: -378.764 where: short stacking energy: -142.223 Base-Backbone interact. energy: 3.061 local terms energy: -131.727693 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -427.615095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.615095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.558805 (E_RNA) where: Base-Base interactions energy: -312.626 where: short stacking energy: -112.810 Base-Backbone interact. energy: -0.522 local terms energy: -121.410967 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 6.944 (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: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -589.983483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.256294 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.132 local terms energy: -158.615883 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -583.239392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.239392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.566700 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.001 local terms energy: -159.942227 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -592.005853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.005853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.451448 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.005 local terms energy: -169.257156 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -571.350535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.350535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.494275 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.005 local terms energy: -140.528498 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -572.566977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.566977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.926383 (E_RNA) where: Base-Base interactions energy: -417.521 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.002 local terms energy: -155.403670 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -567.921211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.921211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.172183 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.001 local terms energy: -146.612436 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -546.126691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.126691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.522268 (E_RNA) where: Base-Base interactions energy: -395.549 where: short stacking energy: -145.923 Base-Backbone interact. energy: -0.001 local terms energy: -150.972566 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -44.563 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -510.747451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.747451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.372304 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -137.631 Base-Backbone interact. energy: 0.738 local terms energy: -133.902488 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -36.854 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: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -507.897497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.897497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.353202 (E_RNA) where: Base-Base interactions energy: -389.303 where: short stacking energy: -146.950 Base-Backbone interact. energy: 0.762 local terms energy: -119.812006 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -39.874 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -459.905795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.905795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.319157 (E_RNA) where: Base-Base interactions energy: -332.007 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.010 local terms energy: -129.301807 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -594.517601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.517601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.785803 (E_RNA) where: Base-Base interactions energy: -432.063 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.006 local terms energy: -162.716515 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -592.525391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.525391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.860607 (E_RNA) where: Base-Base interactions energy: -430.042 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.001 local terms energy: -162.817448 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -52.474 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -586.030176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.030176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.353372 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.003 local terms energy: -159.945353 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -575.437337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.437337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.742575 (E_RNA) where: Base-Base interactions energy: -423.216 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.324 local terms energy: -153.011935 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -566.987984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.987984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.534398 (E_RNA) where: Base-Base interactions energy: -412.782 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.001 local terms energy: -154.751370 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.924 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -557.376704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.376704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.891951 (E_RNA) where: Base-Base interactions energy: -407.422 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.009 local terms energy: -150.460575 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -50.215 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: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -561.430202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.430202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.779901 (E_RNA) where: Base-Base interactions energy: -406.461 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.018 local terms energy: -155.300883 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -48.661 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -514.097906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.097906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.753651 (E_RNA) where: Base-Base interactions energy: -382.580 where: short stacking energy: -137.609 Base-Backbone interact. energy: 0.755 local terms energy: -133.245594 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -483.781936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.781936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.719175 (E_RNA) where: Base-Base interactions energy: -374.868 where: short stacking energy: -135.307 Base-Backbone interact. energy: 3.319 local terms energy: -115.169819 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -490.928657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.928657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.636898 (E_RNA) where: Base-Base interactions energy: -375.712 where: short stacking energy: -136.010 Base-Backbone interact. energy: 2.527 local terms energy: -119.451086 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -594.368592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.368592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.509906 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.303 local terms energy: -169.048562 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.132 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: 154 Temperature: 0.950000 Total energy: -585.547745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.547745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.085015 (E_RNA) where: Base-Base interactions energy: -432.216 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.007 local terms energy: -153.862241 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -581.476009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.476009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.588486 (E_RNA) where: Base-Base interactions energy: -426.763 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.024 local terms energy: -154.800642 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -588.092753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.092753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485228 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.001 local terms energy: -159.021105 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.392 (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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -563.464622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.464622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.958642 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.011 local terms energy: -146.353112 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -561.801261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.801261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.304861 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.001 local terms energy: -139.994554 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -567.710444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.710444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018703 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.002 local terms energy: -146.574362 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -523.028418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.285501 (E_RNA) where: Base-Base interactions energy: -386.925 where: short stacking energy: -135.093 Base-Backbone interact. energy: 0.423 local terms energy: -136.783858 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -493.080989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.080989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908316 (E_RNA) where: Base-Base interactions energy: -367.910 where: short stacking energy: -131.348 Base-Backbone interact. energy: -0.372 local terms energy: -125.626895 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -463.665992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.665992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.552647 (E_RNA) where: Base-Base interactions energy: -345.466 where: short stacking energy: -121.766 Base-Backbone interact. energy: 4.764 local terms energy: -129.850499 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 6.887 (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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -594.487343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.487343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704408 (E_RNA) where: Base-Base interactions energy: -433.344 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.001 local terms energy: -161.444393 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -590.142157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.292595 (E_RNA) where: Base-Base interactions energy: -434.852 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.125 local terms energy: -155.316297 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -575.669949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.676931 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.003 local terms energy: -159.625622 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -576.106410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.106410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209302 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.293 local terms energy: -146.647740 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.714 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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -573.398364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.398364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461854 (E_RNA) where: Base-Base interactions energy: -423.641 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.001 local terms energy: -149.820287 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.531 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: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -556.393598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.393598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.912609 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.001 local terms energy: -151.519323 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -546.205221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.205221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.361056 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.005 local terms energy: -146.074977 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -503.795261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.795261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.833675 (E_RNA) where: Base-Base interactions energy: -380.483 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.082 local terms energy: -124.268680 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -514.758073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.758073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.537824 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -141.274 Base-Backbone interact. energy: 3.879 local terms energy: -131.046069 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -432.135646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.135646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.791373 (E_RNA) where: Base-Base interactions energy: -324.550 where: short stacking energy: -121.995 Base-Backbone interact. energy: 1.182 local terms energy: -115.422866 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -597.854717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.854717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.906359 (E_RNA) where: Base-Base interactions energy: -426.215 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.001 local terms energy: -171.690792 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -49.765 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -600.594181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.594181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.876194 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.002 local terms energy: -169.391895 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -585.039690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.176732 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.280 local terms energy: -159.580829 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.137 (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: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -576.906597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029582 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.001 local terms energy: -151.684379 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -560.217296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.217296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.383189 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.006 local terms energy: -142.966529 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -557.710189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.710189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.880871 (E_RNA) where: Base-Base interactions energy: -412.420 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.025 local terms energy: -146.195655 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -562.312427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.312427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.911679 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.241 local terms energy: -148.953036 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -501.705470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.705470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.259775 (E_RNA) where: Base-Base interactions energy: -373.089 where: short stacking energy: -137.221 Base-Backbone interact. energy: 1.179 local terms energy: -131.350339 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -38.828 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: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -513.018246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.018246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.562238 (E_RNA) where: Base-Base interactions energy: -377.172 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.018 local terms energy: -136.371635 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -443.686432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.686432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.407034 (E_RNA) where: Base-Base interactions energy: -333.255 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.538 local terms energy: -114.614149 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -595.799390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.799390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.446049 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.003 local terms energy: -162.820066 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -50.694 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: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -588.752305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.752305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.890099 (E_RNA) where: Base-Base interactions energy: -433.762 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.135 local terms energy: -154.993031 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -569.997803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.229743 (E_RNA) where: Base-Base interactions energy: -414.830 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.130 local terms energy: -155.309428 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -574.675897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.675897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.975727 (E_RNA) where: Base-Base interactions energy: -419.333 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.124 local terms energy: -155.519113 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -575.633623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.633623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.189991 (E_RNA) where: Base-Base interactions energy: -415.379 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.002 local terms energy: -161.446809 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -561.649268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.649268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.768065 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.001 local terms energy: -142.048660 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -50.255 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -554.160692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.160692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.555166 (E_RNA) where: Base-Base interactions energy: -405.078 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.012 local terms energy: -149.465050 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -508.537710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.537710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.807788 (E_RNA) where: Base-Base interactions energy: -386.846 where: short stacking energy: -142.051 Base-Backbone interact. energy: -0.045 local terms energy: -121.916188 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -40.376 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: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -504.849466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.849466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.507844 (E_RNA) where: Base-Base interactions energy: -368.285 where: short stacking energy: -129.307 Base-Backbone interact. energy: 0.977 local terms energy: -138.200277 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -461.783779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.783779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.746498 (E_RNA) where: Base-Base interactions energy: -338.843 where: short stacking energy: -124.212 Base-Backbone interact. energy: 2.178 local terms energy: -128.082264 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -595.638397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.638397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062285 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.010 local terms energy: -169.668407 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -593.364826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.364826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596949 (E_RNA) where: Base-Base interactions energy: -431.836 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.041 local terms energy: -162.250343 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -577.214892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.282882 (E_RNA) where: Base-Base interactions energy: -431.747 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.002 local terms energy: -146.245502 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -569.675683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.675683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.850393 (E_RNA) where: Base-Base interactions energy: -422.435 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.059 local terms energy: -147.357224 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -49.768 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: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -572.667845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.667845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.947520 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.003 local terms energy: -152.142906 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.145 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -560.797013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.797013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.981980 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.002 local terms energy: -148.135200 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -529.823936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.823936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.174010 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.134 local terms energy: -125.189335 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -41.080 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: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -555.404833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.404833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.724241 (E_RNA) where: Base-Base interactions energy: -413.613 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.000 local terms energy: -142.110463 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -49.031 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: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -491.718780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.718780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030857 (E_RNA) where: Base-Base interactions energy: -368.043 where: short stacking energy: -140.418 Base-Backbone interact. energy: -0.017 local terms energy: -125.970916 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 2.312 (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: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -469.398423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.398423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.844268 (E_RNA) where: Base-Base interactions energy: -347.968 where: short stacking energy: -118.527 Base-Backbone interact. energy: 0.600 local terms energy: -122.476504 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -39.538 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: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -603.593108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.593108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.749188 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.002 local terms energy: -168.775180 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -584.065640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.065640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.204422 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.001 local terms energy: -159.307233 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -580.911664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.911664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.971892 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.293 local terms energy: -153.403332 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -574.973841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.973841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203126 (E_RNA) where: Base-Base interactions energy: -420.318 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.001 local terms energy: -154.883814 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.286 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: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -569.578636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.578636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686764 (E_RNA) where: Base-Base interactions energy: -413.408 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.009 local terms energy: -156.269175 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -536.475497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.475497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.072387 (E_RNA) where: Base-Base interactions energy: -409.191 where: short stacking energy: -153.406 Base-Backbone interact. energy: 0.878 local terms energy: -131.553860 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.794 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -550.102730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.527884 (E_RNA) where: Base-Base interactions energy: -401.434 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.002 local terms energy: -149.091186 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -47.186 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: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -550.010510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.010510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.154479 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.006 local terms energy: -143.702413 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -495.238184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.238184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.565219 (E_RNA) where: Base-Base interactions energy: -372.964 where: short stacking energy: -131.673 Base-Backbone interact. energy: 0.771 local terms energy: -124.371731 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -41.023 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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -474.810526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.810526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.190008 (E_RNA) where: Base-Base interactions energy: -344.055 where: short stacking energy: -127.320 Base-Backbone interact. energy: 0.724 local terms energy: -134.859023 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -39.294 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: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -588.174365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.174365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.317754 (E_RNA) where: Base-Base interactions energy: -426.463 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.002 local terms energy: -161.852868 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -594.510301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.510301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659397 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.016 local terms energy: -161.243181 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -581.488105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.488105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.651479 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.005 local terms energy: -157.515978 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -579.142750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664736 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.001 local terms energy: -162.509298 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -50.909 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -566.250648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.250648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.416045 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.006 local terms energy: -154.525429 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -50.727 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -543.695644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.695644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.953076 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -153.769 Base-Backbone interact. energy: 5.152 local terms energy: -138.433834 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -551.593243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.593243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.732599 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.123 local terms energy: -145.477891 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.327 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -530.844041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.844041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.212602 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.002 local terms energy: -128.221657 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -493.011915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.011915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.782458 (E_RNA) where: Base-Base interactions energy: -362.940 where: short stacking energy: -132.809 Base-Backbone interact. energy: 2.583 local terms energy: -136.425323 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -490.409062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.409062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.070217 (E_RNA) where: Base-Base interactions energy: -343.257 where: short stacking energy: -123.018 Base-Backbone interact. energy: -0.231 local terms energy: -147.582068 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -593.683792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.683792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.927865 (E_RNA) where: Base-Base interactions energy: -437.359 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.004 local terms energy: -157.235392 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -597.801281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.801281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.310129 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.006 local terms energy: -163.820199 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -583.134954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.134954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411346 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.001 local terms energy: -160.020508 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -570.718914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.718914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.177685 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.090 local terms energy: -153.229251 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -574.533802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.533802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.572570 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.001 local terms energy: -159.050450 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.075 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: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -547.506276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.506276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.729658 (E_RNA) where: Base-Base interactions energy: -403.163 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.011 local terms energy: -144.555722 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -45.173 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: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -538.382557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.382557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.721736 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -151.612 Base-Backbone interact. energy: 4.647 local terms energy: -135.487772 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -533.100282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.100282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.496515 (E_RNA) where: Base-Base interactions energy: -397.564 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.165 local terms energy: -135.766916 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -46.071 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -478.929120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.929120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.823338 (E_RNA) where: Base-Base interactions energy: -351.147 where: short stacking energy: -125.788 Base-Backbone interact. energy: 1.469 local terms energy: -134.144844 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -486.584389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.584389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.162947 (E_RNA) where: Base-Base interactions energy: -359.233 where: short stacking energy: -126.697 Base-Backbone interact. energy: -0.015 local terms energy: -127.914893 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -39.775 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: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -597.831316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191915 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.000 local terms energy: -165.319909 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -581.005773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.005773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.326528 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.006 local terms energy: -154.175496 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -589.478193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.478193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.861870 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.004 local terms energy: -164.463992 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -574.239131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.053303 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.218 local terms energy: -154.446847 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -50.971 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: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -564.708002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.708002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.367968 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.001 local terms energy: -153.849700 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -570.303753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.303753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.623366 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.504 local terms energy: -154.763982 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.119 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: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -545.433887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.433887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.246323 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.003 local terms energy: -137.077884 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -538.347107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.347107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025765 (E_RNA) where: Base-Base interactions energy: -399.008 where: short stacking energy: -143.783 Base-Backbone interact. energy: 2.899 local terms energy: -145.182768 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -42.659 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -482.341578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.341578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.075027 (E_RNA) where: Base-Base interactions energy: -360.832 where: short stacking energy: -126.350 Base-Backbone interact. energy: 3.530 local terms energy: -126.773134 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -488.073258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.073258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.658338 (E_RNA) where: Base-Base interactions energy: -374.774 where: short stacking energy: -144.331 Base-Backbone interact. energy: 1.501 local terms energy: -120.384932 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -592.814065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.814065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.186948 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.001 local terms energy: -161.379752 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -581.358195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.358195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.560092 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.003 local terms energy: -160.329744 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -50.213 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: 163 Temperature: 1.000000 Total energy: -574.339872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.339872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.871599 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.046 local terms energy: -157.779663 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -577.750230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.750230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.069845 (E_RNA) where: Base-Base interactions energy: -424.586 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.002 local terms energy: -154.384553 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -569.412355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.412355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.703410 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.002 local terms energy: -156.131872 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -549.578275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.578275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.897437 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.399 local terms energy: -145.473292 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -49.933 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: 163 Temperature: 1.200000 Total energy: -551.892989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.892989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390314 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.005 local terms energy: -149.334740 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -518.349999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.349999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.492187 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -144.283 Base-Backbone interact. energy: 2.159 local terms energy: -130.027316 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -490.353591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.353591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.383494 (E_RNA) where: Base-Base interactions energy: -352.714 where: short stacking energy: -136.882 Base-Backbone interact. energy: 0.355 local terms energy: -139.024494 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -484.994518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.994518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.887219 (E_RNA) where: Base-Base interactions energy: -363.177 where: short stacking energy: -138.109 Base-Backbone interact. energy: -0.421 local terms energy: -122.288999 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -601.342226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.342226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.775518 (E_RNA) where: Base-Base interactions energy: -436.087 where: short stacking energy: -172.420 Base-Backbone interact. energy: -0.007 local terms energy: -165.793629 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -581.635202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.635202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.856134 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.008 local terms energy: -154.310952 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -580.686361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.686361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011977 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.009 local terms energy: -161.101431 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -578.506815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.506815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708598 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.003 local terms energy: -157.287896 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -49.341 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: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -565.984696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.984696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.222087 (E_RNA) where: Base-Base interactions energy: -416.880 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.043 local terms energy: -149.299191 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -49.109 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -556.071190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.071190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.459534 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.005 local terms energy: -139.657922 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -546.061778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.221287 (E_RNA) where: Base-Base interactions energy: -404.737 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.002 local terms energy: -141.922077 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -520.077840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.077840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.777601 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.450 local terms energy: -127.195288 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -513.686383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.686383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.908758 (E_RNA) where: Base-Base interactions energy: -384.536 where: short stacking energy: -132.365 Base-Backbone interact. energy: 0.404 local terms energy: -130.777124 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -485.382673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.382673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.199841 (E_RNA) where: Base-Base interactions energy: -358.342 where: short stacking energy: -129.164 Base-Backbone interact. energy: -1.381 local terms energy: -126.476634 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -593.237506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.237506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.535650 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.020 local terms energy: -159.382596 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -594.997407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.997407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457148 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.041 local terms energy: -165.372426 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -577.189190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460558 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.057 local terms energy: -155.779072 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -572.546610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.546610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771529 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.057 local terms energy: -150.173188 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -50.616 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: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -566.411660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.411660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.639084 (E_RNA) where: Base-Base interactions energy: -414.330 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.008 local terms energy: -152.301002 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -571.846787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.846787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.256804 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.000 local terms energy: -156.835575 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -547.805989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.805989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.094381 (E_RNA) where: Base-Base interactions energy: -395.417 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.051 local terms energy: -152.626985 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -525.160912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.160912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.708460 (E_RNA) where: Base-Base interactions energy: -395.733 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.313 local terms energy: -130.249001 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -487.191597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.191597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.011448 (E_RNA) where: Base-Base interactions energy: -376.812 where: short stacking energy: -140.539 Base-Backbone interact. energy: -0.002 local terms energy: -111.197860 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -37.356 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: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -474.847744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.847744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.496532 (E_RNA) where: Base-Base interactions energy: -351.609 where: short stacking energy: -126.756 Base-Backbone interact. energy: -0.273 local terms energy: -124.615379 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -596.962473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.289904 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.002 local terms energy: -157.895157 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -591.605639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696023 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.002 local terms energy: -160.740451 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -50.900 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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -581.666946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.666946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.218612 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.001 local terms energy: -163.325916 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -562.725384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.725384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.162375 (E_RNA) where: Base-Base interactions energy: -409.541 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.002 local terms energy: -153.836324 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -580.556157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.556157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.767750 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.252 local terms energy: -157.234916 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -49.928 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: 166 Temperature: 1.150000 Total energy: -557.960228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.960228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.282592 (E_RNA) where: Base-Base interactions energy: -405.587 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.411 local terms energy: -152.284487 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -559.058455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.058455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931252 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.001 local terms energy: -147.416756 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.358 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -524.974362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.974362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.467815 (E_RNA) where: Base-Base interactions energy: -391.747 where: short stacking energy: -143.462 Base-Backbone interact. energy: 5.775 local terms energy: -140.145642 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -479.055714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.055714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.716752 (E_RNA) where: Base-Base interactions energy: -355.334 where: short stacking energy: -130.713 Base-Backbone interact. energy: 1.323 local terms energy: -130.706432 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -485.298242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.298242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.219417 (E_RNA) where: Base-Base interactions energy: -353.318 where: short stacking energy: -123.929 Base-Backbone interact. energy: -0.001 local terms energy: -132.901054 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -598.924422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.079777 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.000 local terms energy: -164.429914 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -594.760495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.760495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.441782 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.006 local terms energy: -164.353628 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -570.156333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.156333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651105 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.016 local terms energy: -156.582797 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -575.753754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.753754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.958211 (E_RNA) where: Base-Base interactions energy: -411.307 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.002 local terms energy: -164.648608 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -51.150 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -571.084515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.084515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.384587 (E_RNA) where: Base-Base interactions energy: -412.084 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.042 local terms energy: -159.819856 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -560.730954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.730954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049268 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.001 local terms energy: -148.958517 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -555.238619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.238619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.359743 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.005 local terms energy: -144.402780 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -534.066358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.066358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.630282 (E_RNA) where: Base-Base interactions energy: -401.778 where: short stacking energy: -145.337 Base-Backbone interact. energy: -0.062 local terms energy: -132.789682 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -497.905584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.905584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.551597 (E_RNA) where: Base-Base interactions energy: -379.258 where: short stacking energy: -138.923 Base-Backbone interact. energy: 5.433 local terms energy: -124.726510 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -491.632041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.632041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.232759 (E_RNA) where: Base-Base interactions energy: -361.597 where: short stacking energy: -127.057 Base-Backbone interact. energy: -0.025 local terms energy: -132.610572 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -38.378 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -594.973161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.973161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.344099 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.025 local terms energy: -160.023952 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -594.112957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.500863 (E_RNA) where: Base-Base interactions energy: -429.796 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.003 local terms energy: -164.701817 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.461 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: 168 Temperature: 1.000000 Total energy: -579.747395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.747395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057268 (E_RNA) where: Base-Base interactions energy: -430.204 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.001 local terms energy: -149.852046 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -46.394 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: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -568.817221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.817221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888666 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -159.963 Base-Backbone interact. energy: 3.050 local terms energy: -156.348350 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -50.093 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -566.190845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.190845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.523400 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.010 local terms energy: -154.564920 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.865 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -561.143449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.143449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628760 (E_RNA) where: Base-Base interactions energy: -407.563 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.042 local terms energy: -154.023450 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -529.508396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.508396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.006256 (E_RNA) where: Base-Base interactions energy: -398.453 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.046 local terms energy: -131.506861 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -41.932 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: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -536.345186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.345186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.927534 (E_RNA) where: Base-Base interactions energy: -400.775 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.002 local terms energy: -136.150363 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -497.106536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.106536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528433 (E_RNA) where: Base-Base interactions energy: -363.340 where: short stacking energy: -130.626 Base-Backbone interact. energy: -0.004 local terms energy: -135.184026 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -489.470034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.470034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.819463 (E_RNA) where: Base-Base interactions energy: -359.929 where: short stacking energy: -131.722 Base-Backbone interact. energy: 0.122 local terms energy: -131.011842 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -41.527 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -605.295934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.295934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.360564 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -167.367 Base-Backbone interact. energy: 0.029 local terms energy: -168.862611 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.089 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: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -584.295460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.295460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.563645 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.001 local terms energy: -153.646589 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.883 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: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -586.847094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.348219 (E_RNA) where: Base-Base interactions energy: -421.146 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.003 local terms energy: -166.198727 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -51.317 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: 169 Temperature: 1.050000 Total energy: -578.519331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.519331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.903630 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.797 local terms energy: -157.716021 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -562.021223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.021223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.216308 (E_RNA) where: Base-Base interactions energy: -417.615 where: short stacking energy: -158.580 Base-Backbone interact. energy: 0.621 local terms energy: -145.661397 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -558.809509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.809509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.264866 (E_RNA) where: Base-Base interactions energy: -415.162 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.013 local terms energy: -147.605352 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -534.389808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.389808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.775047 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -142.566 Base-Backbone interact. energy: -0.060 local terms energy: -140.714803 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -544.756992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.756992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.143973 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.195 local terms energy: -135.877691 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -494.462810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.462810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.167618 (E_RNA) where: Base-Base interactions energy: -368.152 where: short stacking energy: -132.382 Base-Backbone interact. energy: 0.627 local terms energy: -128.643291 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -39.181 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -484.182235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.182235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.926220 (E_RNA) where: Base-Base interactions energy: -353.515 where: short stacking energy: -127.461 Base-Backbone interact. energy: 2.458 local terms energy: -135.868623 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -591.434352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.565863 (E_RNA) where: Base-Base interactions energy: -428.430 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.001 local terms energy: -163.134354 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -590.217987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.217987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.415095 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -156.699 Base-Backbone interact. energy: 0.006 local terms energy: -166.623809 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -48.455 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -584.450582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.450582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515886 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.009 local terms energy: -166.347051 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -577.854875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.854875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933305 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.003 local terms energy: -151.704702 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -568.296663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.296663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579750 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.001 local terms energy: -151.063001 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.183 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -561.343533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.343533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.851861 (E_RNA) where: Base-Base interactions energy: -409.058 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.046 local terms energy: -153.717354 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -556.163210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.163210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.019404 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.004 local terms energy: -158.567055 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -533.413659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.413659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.782924 (E_RNA) where: Base-Base interactions energy: -397.726 where: short stacking energy: -145.461 Base-Backbone interact. energy: 1.231 local terms energy: -137.287873 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -488.753351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.753351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.329607 (E_RNA) where: Base-Base interactions energy: -372.699 where: short stacking energy: -141.184 Base-Backbone interact. energy: 0.273 local terms energy: -117.903056 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -40.919 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: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -482.130995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.130995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.721454 (E_RNA) where: Base-Base interactions energy: -357.035 where: short stacking energy: -128.523 Base-Backbone interact. energy: -0.500 local terms energy: -126.187230 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -591.344032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.344032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.799487 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.002 local terms energy: -166.667672 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -49.926 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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -585.507960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.593154 (E_RNA) where: Base-Base interactions energy: -423.788 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.001 local terms energy: -163.284960 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -590.233391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.233391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.325016 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.008 local terms energy: -156.309726 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -571.255044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.255044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.544056 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.266 local terms energy: -147.596041 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -564.351993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.351993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.748972 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.025 local terms energy: -145.133024 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -569.054766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.054766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567329 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -156.352 Base-Backbone interact. energy: -0.003 local terms energy: -152.253951 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -51.470 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: 171 Temperature: 1.200000 Total energy: -560.105300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.350212 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.005 local terms energy: -159.039885 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -522.548907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.548907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.085578 (E_RNA) where: Base-Base interactions energy: -389.731 where: short stacking energy: -149.076 Base-Backbone interact. energy: 1.745 local terms energy: -135.099597 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -516.106729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.106729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.388001 (E_RNA) where: Base-Base interactions energy: -379.428 where: short stacking energy: -139.669 Base-Backbone interact. energy: -0.283 local terms energy: -136.676576 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -482.297942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.297942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.797254 (E_RNA) where: Base-Base interactions energy: -358.224 where: short stacking energy: -129.817 Base-Backbone interact. energy: -0.595 local terms energy: -124.978188 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -597.383293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.383293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685494 (E_RNA) where: Base-Base interactions energy: -432.389 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.001 local terms energy: -165.296066 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -51.610 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -593.088266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.088266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482318 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.002 local terms energy: -162.151333 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -577.820652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.820652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.467732 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.013 local terms energy: -151.796485 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -574.343063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.343063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897601 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.589 local terms energy: -158.639294 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -51.223 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: 172 Temperature: 1.100000 Total energy: -557.120282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.120282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.188758 (E_RNA) where: Base-Base interactions energy: -405.587 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.008 local terms energy: -151.593335 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -560.309475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.309475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392538 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.002 local terms energy: -145.722477 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -523.430892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.430892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.690718 (E_RNA) where: Base-Base interactions energy: -393.765 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.061 local terms energy: -129.864721 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -44.675 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: 172 Temperature: 1.250000 Total energy: -552.970870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.970870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.189336 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.048 local terms energy: -137.295119 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -52.070 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: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -485.806125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.806125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.007234 (E_RNA) where: Base-Base interactions energy: -367.923 where: short stacking energy: -137.848 Base-Backbone interact. energy: -0.006 local terms energy: -119.077631 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -469.395668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.395668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.428791 (E_RNA) where: Base-Base interactions energy: -343.471 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.103 local terms energy: -127.854966 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -38.391 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -592.358004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.358004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.543557 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.001 local terms energy: -163.497962 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -596.146483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.316998 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -162.218 Base-Backbone interact. energy: -0.004 local terms energy: -175.262868 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -51.634 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -585.187203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.187203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663664 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.001 local terms energy: -163.339228 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -51.169 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -572.604264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.604264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.008306 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.001 local terms energy: -153.984773 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -552.784552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.784552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044234 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -154.811 Base-Backbone interact. energy: 0.204 local terms energy: -145.164739 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.260 (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: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -561.490359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.490359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604504 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.003 local terms energy: -144.426300 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.109 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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -542.479142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.726451 (E_RNA) where: Base-Base interactions energy: -388.923 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.316 local terms energy: -153.835377 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -547.899887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.899887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.871711 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.414 local terms energy: -139.378926 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -48.362 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: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -489.539961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.539961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.442108 (E_RNA) where: Base-Base interactions energy: -355.717 where: short stacking energy: -128.564 Base-Backbone interact. energy: 0.258 local terms energy: -134.983150 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -483.059591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.059591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.177078 (E_RNA) where: Base-Base interactions energy: -372.004 where: short stacking energy: -142.005 Base-Backbone interact. energy: -0.009 local terms energy: -112.163523 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -38.614 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -601.706791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.706791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.187182 (E_RNA) where: Base-Base interactions energy: -432.575 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.001 local terms energy: -169.611636 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -587.839061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.839061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.934236 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.259 local terms energy: -152.216465 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -598.713168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.775752 (E_RNA) where: Base-Base interactions energy: -440.797 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.005 local terms energy: -157.973409 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.217 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -577.471771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.471771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.661873 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.211 local terms energy: -156.419849 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.318 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -567.758113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.042331 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.003 local terms energy: -150.883277 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -47.784 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: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -551.900633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.900633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.323038 (E_RNA) where: Base-Base interactions energy: -410.843 where: short stacking energy: -156.421 Base-Backbone interact. energy: 0.103 local terms energy: -142.984451 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -553.132694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.132694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.639975 (E_RNA) where: Base-Base interactions energy: -408.410 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.001 local terms energy: -145.525105 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -516.553770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.553770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.717683 (E_RNA) where: Base-Base interactions energy: -386.739 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.153 local terms energy: -130.825824 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -41.988 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -479.205156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.205156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.869438 (E_RNA) where: Base-Base interactions energy: -356.822 where: short stacking energy: -135.812 Base-Backbone interact. energy: 0.673 local terms energy: -126.721127 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -500.209039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.209039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.525343 (E_RNA) where: Base-Base interactions energy: -369.774 where: short stacking energy: -134.025 Base-Backbone interact. energy: -0.071 local terms energy: -135.680156 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -591.545212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.545212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923210 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.001 local terms energy: -169.267810 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.843 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -591.085056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.395649 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.001 local terms energy: -169.267234 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.662 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: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -577.609529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.609529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941691 (E_RNA) where: Base-Base interactions energy: -419.944 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.212 local terms energy: -157.785391 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -577.500739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.500739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.598086 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.002 local terms energy: -152.668948 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -574.637775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.637775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.937939 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.015 local terms energy: -159.221923 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -545.170697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.170697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.407246 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -155.680 Base-Backbone interact. energy: 2.020 local terms energy: -146.222995 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -554.377592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.377592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251575 (E_RNA) where: Base-Base interactions energy: -410.629 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.001 local terms energy: -144.621568 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -47.243 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: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -529.573803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.573803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.572153 (E_RNA) where: Base-Base interactions energy: -389.835 where: short stacking energy: -144.724 Base-Backbone interact. energy: 2.178 local terms energy: -143.915668 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -493.081668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.081668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.879598 (E_RNA) where: Base-Base interactions energy: -365.750 where: short stacking energy: -133.089 Base-Backbone interact. energy: 1.111 local terms energy: -132.650723 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -498.416051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.416051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.082429 (E_RNA) where: Base-Base interactions energy: -371.779 where: short stacking energy: -137.471 Base-Backbone interact. energy: 1.137 local terms energy: -128.441107 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -39.360 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -596.971712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.971712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.055839 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.001 local terms energy: -169.438743 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -588.333805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.333805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.461890 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -168.360 Base-Backbone interact. energy: -0.001 local terms energy: -155.614368 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -579.634193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.634193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798170 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -163.331 Base-Backbone interact. energy: -0.006 local terms energy: -154.007102 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -579.764682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.764682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.218081 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.003 local terms energy: -161.198025 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -51.106 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -544.815394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.815394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559678 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.102 local terms energy: -135.059477 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -560.525420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.525420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.022290 (E_RNA) where: Base-Base interactions energy: -413.592 where: short stacking energy: -154.636 Base-Backbone interact. energy: -0.001 local terms energy: -147.428969 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.498 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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -553.106526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.106526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.781067 (E_RNA) where: Base-Base interactions energy: -413.867 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.001 local terms energy: -139.912951 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -523.548481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.548481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.895966 (E_RNA) where: Base-Base interactions energy: -390.443 where: short stacking energy: -141.179 Base-Backbone interact. energy: -0.119 local terms energy: -133.333809 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -493.154114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.154114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.255657 (E_RNA) where: Base-Base interactions energy: -358.049 where: short stacking energy: -132.187 Base-Backbone interact. energy: -0.171 local terms energy: -138.036440 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 3.102 (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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -470.113547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.113547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.838556 (E_RNA) where: Base-Base interactions energy: -344.186 where: short stacking energy: -127.757 Base-Backbone interact. energy: 1.306 local terms energy: -131.601712 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -603.356518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.631227 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -172.556 Base-Backbone interact. energy: -0.156 local terms energy: -168.480228 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -52.198 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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -582.976667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.976667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186026 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.001 local terms energy: -153.629761 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -577.396680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.570755 (E_RNA) where: Base-Base interactions energy: -414.752 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.003 local terms energy: -162.815285 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.880 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: 177 Temperature: 1.050000 Total energy: -580.414108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.414108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930458 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.003 local terms energy: -163.051458 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -554.244049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.601559 (E_RNA) where: Base-Base interactions energy: -412.315 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.019 local terms energy: -143.063224 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -569.585727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.585727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962412 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.001 local terms energy: -144.650610 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -553.950337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.950337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.428220 (E_RNA) where: Base-Base interactions energy: -405.207 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.003 local terms energy: -149.218123 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -47.946 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: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -497.555033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.555033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.975167 (E_RNA) where: Base-Base interactions energy: -375.806 where: short stacking energy: -134.174 Base-Backbone interact. energy: -0.013 local terms energy: -122.156396 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -38.629 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: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -522.718944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.718944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.041340 (E_RNA) where: Base-Base interactions energy: -395.306 where: short stacking energy: -145.641 Base-Backbone interact. energy: -0.051 local terms energy: -127.684698 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -40.358 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: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -478.267795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.267795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.188703 (E_RNA) where: Base-Base interactions energy: -362.596 where: short stacking energy: -133.993 Base-Backbone interact. energy: -0.046 local terms energy: -116.546908 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -604.635886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055483 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.041 local terms energy: -170.995296 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -594.156671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.156671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390855 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -164.658 Base-Backbone interact. energy: -0.004 local terms energy: -168.323936 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -577.939830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.939830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.116336 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.013 local terms energy: -148.914619 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.103 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: 178 Temperature: 1.050000 Total energy: -572.825957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.825957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.013390 (E_RNA) where: Base-Base interactions energy: -422.803 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.001 local terms energy: -150.209252 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -565.390186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.390186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.450321 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.047 local terms energy: -154.053132 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -550.563628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.563628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.734838 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.007 local terms energy: -138.663947 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -499.341764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.341764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.424817 (E_RNA) where: Base-Base interactions energy: -369.973 where: short stacking energy: -128.139 Base-Backbone interact. energy: 0.142 local terms energy: -132.594133 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -37.472 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: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -549.126201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.126201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.381763 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.042 local terms energy: -137.263572 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.611 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: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -518.367837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.367837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.962830 (E_RNA) where: Base-Base interactions energy: -383.336 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.455 local terms energy: -135.171760 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -42.411 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: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -467.785778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.785778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.202097 (E_RNA) where: Base-Base interactions energy: -348.761 where: short stacking energy: -124.007 Base-Backbone interact. energy: -0.009 local terms energy: -119.490665 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -603.428143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.428143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.037943 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.001 local terms energy: -168.900624 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -591.473525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.473525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.620252 (E_RNA) where: Base-Base interactions energy: -439.097 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.002 local terms energy: -152.521046 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.158 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -586.933121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983209 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.001 local terms energy: -160.941263 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -575.008469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.008469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161995 (E_RNA) where: Base-Base interactions energy: -421.452 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.001 local terms energy: -153.709574 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -566.460829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.195455 (E_RNA) where: Base-Base interactions energy: -416.552 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.003 local terms energy: -150.641167 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -551.391507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.744596 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.043 local terms energy: -141.127443 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -502.995234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.995234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.895896 (E_RNA) where: Base-Base interactions energy: -377.112 where: short stacking energy: -142.699 Base-Backbone interact. energy: 1.115 local terms energy: -129.898793 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 2.901 (S_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: 179 Temperature: 1.250000 Total energy: -544.226388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.226388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.559947 (E_RNA) where: Base-Base interactions energy: -394.195 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.002 local terms energy: -150.363632 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -51.257 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -522.904312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.904312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.288838 (E_RNA) where: Base-Base interactions energy: -399.728 where: short stacking energy: -143.629 Base-Backbone interact. energy: 1.125 local terms energy: -124.686157 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -481.332075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.332075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.214902 (E_RNA) where: Base-Base interactions energy: -356.121 where: short stacking energy: -125.850 Base-Backbone interact. energy: 2.531 local terms energy: -128.624466 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -38.284 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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -596.936318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.936318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165957 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.011 local terms energy: -163.924536 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -587.063036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.063036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.324766 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.004 local terms energy: -171.645189 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -581.223567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.223567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.729757 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.001 local terms energy: -157.902421 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -574.600149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.600149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.872814 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.002 local terms energy: -156.352085 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -572.208702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.208702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.558277 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.129 local terms energy: -145.675112 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -569.509230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.509230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.247234 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.008 local terms energy: -166.398407 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.937 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: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -560.739066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.011245 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -154.786 Base-Backbone interact. energy: 0.008 local terms energy: -154.855062 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.741 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: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -504.523439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.523439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.175231 (E_RNA) where: Base-Base interactions energy: -372.932 where: short stacking energy: -136.067 Base-Backbone interact. energy: -0.024 local terms energy: -132.219884 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -40.591 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: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -494.497422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.497422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.943344 (E_RNA) where: Base-Base interactions energy: -374.009 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.293 local terms energy: -120.641935 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -40.811 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: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -522.197933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.197933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.633848 (E_RNA) where: Base-Base interactions energy: -395.569 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.007 local terms energy: -127.057866 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -47.289 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: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -596.927542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.927542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.307232 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.002 local terms energy: -165.382227 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -588.703925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.795662 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.001 local terms energy: -162.212266 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.813 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -587.350214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.350214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.094359 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -161.472 Base-Backbone interact. energy: 0.022 local terms energy: -162.999763 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -580.890741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.890741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.318785 (E_RNA) where: Base-Base interactions energy: -423.586 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.000 local terms energy: -157.732233 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -563.281932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.281932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.881815 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.010 local terms energy: -151.172279 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.600 (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: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -562.991466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.991466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.355814 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.590 local terms energy: -144.116155 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -49.454 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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -566.310766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.946031 (E_RNA) where: Base-Base interactions energy: -421.767 where: short stacking energy: -164.097 Base-Backbone interact. energy: -0.002 local terms energy: -145.177161 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -49.726 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -493.252097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.252097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.852424 (E_RNA) where: Base-Base interactions energy: -371.441 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.117 local terms energy: -123.294020 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -507.465029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.465029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.841919 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -145.227 Base-Backbone interact. energy: 1.106 local terms energy: -129.177923 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -543.633695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.633695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.430858 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.847 local terms energy: -148.125957 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -592.915273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.915273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.112651 (E_RNA) where: Base-Base interactions energy: -435.189 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.002 local terms energy: -157.921428 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -587.691530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.691530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.065075 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.002 local terms energy: -164.998508 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -582.638985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.638985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.954195 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.005 local terms energy: -158.913448 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -48.047 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -570.562361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.562361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.752332 (E_RNA) where: Base-Base interactions energy: -417.255 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.009 local terms energy: -153.488353 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -47.955 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: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -566.833092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.160820 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -156.359 Base-Backbone interact. energy: -0.017 local terms energy: -151.871591 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -49.707 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: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -561.937776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.937776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.395459 (E_RNA) where: Base-Base interactions energy: -412.765 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.005 local terms energy: -149.631575 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.458 (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: 182 Temperature: 1.200000 Total energy: -563.752050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.177094 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.003 local terms energy: -149.599380 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -48.984 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -504.171167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.171167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.197934 (E_RNA) where: Base-Base interactions energy: -371.567 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.016 local terms energy: -133.615087 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -37.360 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -534.940076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.940076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.857146 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.417 local terms energy: -141.294201 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -45.559 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -500.522924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.522924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.766824 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -144.162 Base-Backbone interact. energy: -0.151 local terms energy: -104.050966 where: bonds (distance) C4'-P energy: -6.306 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -38.298 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: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -600.792581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.792581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.019812 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -159.596 Base-Backbone interact. energy: 0.061 local terms energy: -172.249001 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -593.292493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.673693 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.001 local terms energy: -165.415237 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -583.103872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.103872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.590706 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.001 local terms energy: -163.270584 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -573.677309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.677309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.920061 (E_RNA) where: Base-Base interactions energy: -417.459 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.002 local terms energy: -156.460023 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -47.366 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: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -569.884410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.129517 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.004 local terms energy: -149.388372 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -556.336810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.336810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.530368 (E_RNA) where: Base-Base interactions energy: -412.481 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.021 local terms energy: -144.028827 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -557.843113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.843113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.226062 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -152.093 Base-Backbone interact. energy: -0.001 local terms energy: -148.001882 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -49.637 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -545.288205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.288205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.712852 (E_RNA) where: Base-Base interactions energy: -412.297 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.008 local terms energy: -133.408277 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -495.935536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.935536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.756878 (E_RNA) where: Base-Base interactions energy: -371.003 where: short stacking energy: -130.079 Base-Backbone interact. energy: 1.930 local terms energy: -128.683832 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -486.795314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.795314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.383393 (E_RNA) where: Base-Base interactions energy: -375.068 where: short stacking energy: -133.585 Base-Backbone interact. energy: 0.509 local terms energy: -113.824557 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -594.878146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.878146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.147439 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.160 local terms energy: -168.120191 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -590.780743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.780743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.956871 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.001 local terms energy: -172.354764 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -581.449451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.449451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.770432 (E_RNA) where: Base-Base interactions energy: -418.796 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.156 local terms energy: -162.818284 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -571.721465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.721465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988757 (E_RNA) where: Base-Base interactions energy: -417.875 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.004 local terms energy: -154.109398 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -573.964369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.964369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085677 (E_RNA) where: Base-Base interactions energy: -412.805 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.006 local terms energy: -161.275463 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -558.830150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.008250 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -154.044 Base-Backbone interact. energy: -0.043 local terms energy: -144.815530 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.915 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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -557.396288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.396288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.910944 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.001 local terms energy: -145.667966 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -48.178 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: 184 Temperature: 1.250000 Total energy: -553.877355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.086882 (E_RNA) where: Base-Base interactions energy: -403.285 where: short stacking energy: -153.180 Base-Backbone interact. energy: -0.240 local terms energy: -150.561773 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.120 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: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -495.404326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.404326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.024471 (E_RNA) where: Base-Base interactions energy: -379.385 where: short stacking energy: -138.184 Base-Backbone interact. energy: 0.643 local terms energy: -119.282203 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -482.035509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.035509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.403254 (E_RNA) where: Base-Base interactions energy: -362.129 where: short stacking energy: -133.338 Base-Backbone interact. energy: -0.024 local terms energy: -121.249776 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -35.878 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: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -595.882862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.213574 (E_RNA) where: Base-Base interactions energy: -431.012 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.413 local terms energy: -164.994410 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -588.872010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.872010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984729 (E_RNA) where: Base-Base interactions energy: -434.019 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.000 local terms energy: -154.965698 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -586.678940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.880994 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.013 local terms energy: -154.798703 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -49.922 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -568.154384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.154384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.578076 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.061 local terms energy: -146.428338 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.743 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: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -571.429892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.429892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.106607 (E_RNA) where: Base-Base interactions energy: -411.576 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.038 local terms energy: -160.492618 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.949 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: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -558.713091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.713091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906857 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.004 local terms energy: -140.906731 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -561.422443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.422443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000556 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.010 local terms energy: -149.572381 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -545.399904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.399904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.126203 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -160.020 Base-Backbone interact. energy: -0.000 local terms energy: -142.473931 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -47.578 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -508.404535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.404535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.797611 (E_RNA) where: Base-Base interactions energy: -391.022 where: short stacking energy: -146.201 Base-Backbone interact. energy: -0.078 local terms energy: -117.697453 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -38.173 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: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -476.434897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.434897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.863464 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.320 local terms energy: -127.946588 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -42.385 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: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -596.311367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.532225 (E_RNA) where: Base-Base interactions energy: -431.475 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.000 local terms energy: -165.056530 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -51.347 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: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -591.423735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.423735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.719765 (E_RNA) where: Base-Base interactions energy: -429.108 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.239 local terms energy: -162.420448 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -587.668424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.668424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.805206 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.001 local terms energy: -164.303996 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -567.097861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.097861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.655176 (E_RNA) where: Base-Base interactions energy: -413.438 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.016 local terms energy: -154.200950 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -567.145108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.145108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.363619 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.001 local terms energy: -147.566619 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -48.877 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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -557.458567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.458567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.743426 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.006 local terms energy: -147.877096 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -48.229 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -555.503263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.503263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921666 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.001 local terms energy: -145.611252 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -545.408805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.627818 (E_RNA) where: Base-Base interactions energy: -400.482 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.012 local terms energy: -150.030690 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -480.175176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.175176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.015289 (E_RNA) where: Base-Base interactions energy: -359.458 where: short stacking energy: -134.598 Base-Backbone interact. energy: -0.394 local terms energy: -124.162964 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -488.478772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.478772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.720828 (E_RNA) where: Base-Base interactions energy: -366.174 where: short stacking energy: -130.423 Base-Backbone interact. energy: -0.365 local terms energy: -123.182286 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -41.740 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: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -600.715262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.980141 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -168.693 Base-Backbone interact. energy: -0.000 local terms energy: -168.922327 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.881 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: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -592.039049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.039049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428176 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.041 local terms energy: -156.354284 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -580.366949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.366949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523985 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.184 local terms energy: -166.428906 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.157 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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -580.868696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.297024 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.002 local terms energy: -153.331986 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -565.532638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.532638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.732318 (E_RNA) where: Base-Base interactions energy: -418.320 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.000 local terms energy: -147.411420 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -558.048166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.224997 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.004 local terms energy: -144.019659 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -557.381844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.381844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249396 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.002 local terms energy: -150.492360 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -555.465608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.465608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.619177 (E_RNA) where: Base-Base interactions energy: -405.813 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.165 local terms energy: -150.213155 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -461.243798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.243798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.978991 (E_RNA) where: Base-Base interactions energy: -343.876 where: short stacking energy: -119.792 Base-Backbone interact. energy: 1.582 local terms energy: -120.685798 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -34.504 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: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -480.669600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.669600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.803137 (E_RNA) where: Base-Base interactions energy: -360.301 where: short stacking energy: -131.561 Base-Backbone interact. energy: -0.053 local terms energy: -122.211734 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -608.222280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.222280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.397346 (E_RNA) where: Base-Base interactions energy: -437.682 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.001 local terms energy: -170.714345 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -52.543 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: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -594.004239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.741271 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -171.981 Base-Backbone interact. energy: -0.172 local terms energy: -162.282404 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -48.144 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: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -595.478595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.478595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.602548 (E_RNA) where: Base-Base interactions energy: -431.302 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.001 local terms energy: -164.298860 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -583.225501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.225501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.381042 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.123 local terms energy: -159.855133 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -566.124217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.124217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268396 (E_RNA) where: Base-Base interactions energy: -412.497 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.001 local terms energy: -154.343716 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -564.043315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.043315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.543658 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.013 local terms energy: -147.683563 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -49.426 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -565.335724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.893270 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -158.996 Base-Backbone interact. energy: -0.002 local terms energy: -157.747134 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.822 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -533.163383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.163383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.764141 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -141.536 Base-Backbone interact. energy: -0.141 local terms energy: -136.392705 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -494.949118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.949118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.235383 (E_RNA) where: Base-Base interactions energy: -374.813 where: short stacking energy: -132.237 Base-Backbone interact. energy: 3.350 local terms energy: -125.088335 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -462.829137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.829137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.050079 (E_RNA) where: Base-Base interactions energy: -352.215 where: short stacking energy: -133.513 Base-Backbone interact. energy: -0.223 local terms energy: -114.612631 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -602.176915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.176915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.341282 (E_RNA) where: Base-Base interactions energy: -435.154 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.000 local terms energy: -167.187340 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -592.413353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.413353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520322 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.002 local terms energy: -156.630256 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -583.620159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.870904 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.000 local terms energy: -157.326439 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -566.007370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.007370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.110513 (E_RNA) where: Base-Base interactions energy: -420.063 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.159 local terms energy: -147.591147 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -574.365191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.365191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.898666 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.330 local terms energy: -156.644202 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.533 (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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -565.694313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.694313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.337101 (E_RNA) where: Base-Base interactions energy: -418.596 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.004 local terms energy: -149.676044 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -560.967113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.967113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.211431 (E_RNA) where: Base-Base interactions energy: -398.228 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.005 local terms energy: -162.978217 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -509.153539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.153539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.797573 (E_RNA) where: Base-Base interactions energy: -375.992 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.041 local terms energy: -133.763770 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -524.822557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.822557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.337720 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -145.240 Base-Backbone interact. energy: -0.210 local terms energy: -135.501483 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -479.763945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.763945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.042554 (E_RNA) where: Base-Base interactions energy: -363.774 where: short stacking energy: -134.609 Base-Backbone interact. energy: -0.112 local terms energy: -118.156575 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -597.472165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.472165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.781401 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.002 local terms energy: -175.360749 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -596.201200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.201200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.369565 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.009 local terms energy: -159.771216 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -51.445 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: 190 Temperature: 1.000000 Total energy: -576.331842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.331842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497414 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.006 local terms energy: -154.327967 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -583.967468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.372859 (E_RNA) where: Base-Base interactions energy: -429.028 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.042 local terms energy: -155.302900 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -564.572605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.572605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.496302 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.583 local terms energy: -152.726329 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -563.662561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852258 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.212 local terms energy: -147.993373 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -562.867748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.539276 (E_RNA) where: Base-Base interactions energy: -406.034 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.017 local terms energy: -157.488140 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -518.234504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.234504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.464512 (E_RNA) where: Base-Base interactions energy: -380.475 where: short stacking energy: -136.984 Base-Backbone interact. energy: -0.013 local terms energy: -137.975877 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -540.605867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.605867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.947848 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.001 local terms energy: -136.288264 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -476.609411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.609411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.395039 (E_RNA) where: Base-Base interactions energy: -350.106 where: short stacking energy: -121.348 Base-Backbone interact. energy: -0.596 local terms energy: -130.692521 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -599.923188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.923188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210059 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.041 local terms energy: -169.878541 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -585.402031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.402031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.738196 (E_RNA) where: Base-Base interactions energy: -426.534 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.002 local terms energy: -159.202456 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -48.558 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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -583.920900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.920900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189661 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.000 local terms energy: -155.704339 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.670 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: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -583.204959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.204959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.309774 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -157.985 Base-Backbone interact. energy: -0.001 local terms energy: -163.162816 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -562.834753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.834753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272156 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.011 local terms energy: -150.227700 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -569.304803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.304803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.761869 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.004 local terms energy: -160.747472 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -555.014305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.635569 (E_RNA) where: Base-Base interactions energy: -420.392 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.002 local terms energy: -136.235601 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.621 (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: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -539.095147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.886021 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.001 local terms energy: -146.109721 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -507.275295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.275295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.919102 (E_RNA) where: Base-Base interactions energy: -386.765 where: short stacking energy: -140.852 Base-Backbone interact. energy: 0.380 local terms energy: -121.533839 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -41.877 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: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -488.740737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.740737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.896119 (E_RNA) where: Base-Base interactions energy: -362.550 where: short stacking energy: -130.426 Base-Backbone interact. energy: 2.301 local terms energy: -130.646705 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -37.531 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: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -595.973144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.973144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.131631 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.001 local terms energy: -165.197748 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -593.193323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.193323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.417792 (E_RNA) where: Base-Base interactions energy: -425.751 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.000 local terms energy: -167.666063 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -49.741 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: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -581.628525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.628525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.774395 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.002 local terms energy: -159.495150 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -577.154607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.540166 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.178 local terms energy: -149.787482 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -48.192 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: 192 Temperature: 1.100000 Total energy: -572.827076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.827076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057456 (E_RNA) where: Base-Base interactions energy: -420.891 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.001 local terms energy: -152.164885 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -565.422234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.422234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.052841 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.002 local terms energy: -145.804011 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -550.172414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.172414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.373602 (E_RNA) where: Base-Base interactions energy: -405.855 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.034 local terms energy: -144.760800 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -557.969682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.969682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.447300 (E_RNA) where: Base-Base interactions energy: -406.604 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.002 local terms energy: -152.955144 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -500.059598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.059598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.609274 (E_RNA) where: Base-Base interactions energy: -367.188 where: short stacking energy: -135.367 Base-Backbone interact. energy: 0.038 local terms energy: -136.459117 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -508.205162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.205162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.996147 (E_RNA) where: Base-Base interactions energy: -378.358 where: short stacking energy: -142.638 Base-Backbone interact. energy: -0.224 local terms energy: -130.414660 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -602.415037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.415037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.756277 (E_RNA) where: Base-Base interactions energy: -435.352 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.002 local terms energy: -167.401860 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -52.297 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: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -592.152428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.152428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.622152 (E_RNA) where: Base-Base interactions energy: -432.218 where: short stacking energy: -170.556 Base-Backbone interact. energy: -0.163 local terms energy: -160.240918 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.425 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: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -590.060396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.060396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487684 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.003 local terms energy: -167.422732 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -578.118785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.118785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877336 (E_RNA) where: Base-Base interactions energy: -423.824 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.002 local terms energy: -155.052028 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -563.884184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.303180 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -155.113 Base-Backbone interact. energy: -0.001 local terms energy: -146.912857 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -566.250862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.250862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461830 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.294 local terms energy: -138.177694 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -553.337798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.337798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.693669 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.058 local terms energy: -143.680828 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -558.722275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.659132 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.003 local terms energy: -149.244354 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -45.643 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: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -490.076102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.076102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.845651 (E_RNA) where: Base-Base interactions energy: -372.840 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.625 local terms energy: -119.380423 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 2.770 (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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -510.031127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.031127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.251865 (E_RNA) where: Base-Base interactions energy: -377.586 where: short stacking energy: -135.573 Base-Backbone interact. energy: 0.381 local terms energy: -134.046961 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -601.838880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.838880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.409792 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.001 local terms energy: -168.297784 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.900665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.261269 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.002 local terms energy: -170.730170 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -51.810 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -582.070394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.070394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.126196 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.213 local terms energy: -160.605432 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -580.936531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.377911 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -155.558019 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -569.447572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.447572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.930403 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.010 local terms energy: -158.777334 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -571.023505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.023505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.700812 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.002 local terms energy: -160.524993 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.307 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: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -561.452418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519642 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.004 local terms energy: -145.960978 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -545.163419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.163419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.704759 (E_RNA) where: Base-Base interactions energy: -404.763 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.069 local terms energy: -140.872941 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -516.229438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.229438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.554934 (E_RNA) where: Base-Base interactions energy: -393.030 where: short stacking energy: -143.320 Base-Backbone interact. energy: -0.204 local terms energy: -123.320598 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -41.237 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: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -476.353055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.353055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.692998 (E_RNA) where: Base-Base interactions energy: -353.595 where: short stacking energy: -132.577 Base-Backbone interact. energy: -0.067 local terms energy: -125.031496 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -37.375 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: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -592.138322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.138322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461498 (E_RNA) where: Base-Base interactions energy: -432.431 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.006 local terms energy: -160.140913 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -588.392814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.392814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.544069 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.011 local terms energy: -164.890843 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -48.541 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: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -585.731999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.731999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.007951 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.001 local terms energy: -162.571189 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.315 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: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -575.716397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.716397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.099167 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.607 local terms energy: -158.923383 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -574.424362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.424362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.592460 (E_RNA) where: Base-Base interactions energy: -420.460 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.002 local terms energy: -154.131090 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -45.967 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: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -567.124737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.770059 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.003 local terms energy: -149.362772 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -46.838 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -569.890252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.890252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.133390 (E_RNA) where: Base-Base interactions energy: -416.155 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.043 local terms energy: -153.936105 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -518.580039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.580039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.680734 (E_RNA) where: Base-Base interactions energy: -383.192 where: short stacking energy: -142.797 Base-Backbone interact. energy: 0.589 local terms energy: -136.078269 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -40.769 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: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -533.043574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.043574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.882513 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -146.445 Base-Backbone interact. energy: -0.291 local terms energy: -136.949545 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -472.471391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.471391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.180167 (E_RNA) where: Base-Base interactions energy: -354.482 where: short stacking energy: -127.738 Base-Backbone interact. energy: 3.443 local terms energy: -124.141135 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -599.856891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.856891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.168436 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.004 local terms energy: -166.967675 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -591.799600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.934345 (E_RNA) where: Base-Base interactions energy: -423.328 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.005 local terms energy: -168.601424 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -593.113557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.113557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.309571 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.000 local terms energy: -163.580301 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -582.701263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.071591 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.065 local terms energy: -166.537452 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -572.945995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.322893 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.036 local terms energy: -149.418509 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -553.354424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.354424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581670 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.001 local terms energy: -150.184565 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -557.885276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.885276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.103627 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.001 local terms energy: -152.809182 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.904 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: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -521.198698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.198698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.548361 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -140.683 Base-Backbone interact. energy: 3.043 local terms energy: -136.978164 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -39.936 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: 196 Temperature: 1.300000 Total energy: -516.327970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.327970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.710645 (E_RNA) where: Base-Base interactions energy: -403.533 where: short stacking energy: -148.623 Base-Backbone interact. energy: -0.211 local terms energy: -113.003849 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -484.736995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.736995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.457226 (E_RNA) where: Base-Base interactions energy: -366.331 where: short stacking energy: -136.454 Base-Backbone interact. energy: 1.304 local terms energy: -120.430025 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -598.903086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.903086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293950 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.291 local terms energy: -169.435886 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -50.036 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -592.385534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.385534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.540316 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.002 local terms energy: -156.199179 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -578.900355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.900355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.458934 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.240 local terms energy: -151.335469 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.384 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: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -564.934253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.934253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233412 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.003 local terms energy: -143.565914 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -574.943895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.585437 (E_RNA) where: Base-Base interactions energy: -420.995 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.001 local terms energy: -154.589913 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -49.107 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -556.751561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.751561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.376704 (E_RNA) where: Base-Base interactions energy: -405.958 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.001 local terms energy: -151.418392 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.479 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -555.231851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.893471 (E_RNA) where: Base-Base interactions energy: -403.242 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.001 local terms energy: -152.650848 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -533.905864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.905864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.877471 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.030 local terms energy: -135.552154 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -508.231772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.231772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.030502 (E_RNA) where: Base-Base interactions energy: -372.169 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.011 local terms energy: -136.850443 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -466.051029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.051029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.520210 (E_RNA) where: Base-Base interactions energy: -344.991 where: short stacking energy: -133.722 Base-Backbone interact. energy: 0.322 local terms energy: -123.851348 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -604.855773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.855773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094884 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.004 local terms energy: -167.053069 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -587.986261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.986261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.347964 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -162.167 Base-Backbone interact. energy: 0.104 local terms energy: -161.724125 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -588.705650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.705650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.962630 (E_RNA) where: Base-Base interactions energy: -424.944 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.002 local terms energy: -164.016589 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -52.097 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: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -570.210217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.210217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.400879 (E_RNA) where: Base-Base interactions energy: -414.153 where: short stacking energy: -155.081 Base-Backbone interact. energy: -0.002 local terms energy: -156.590668 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -575.340930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.340930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.681236 (E_RNA) where: Base-Base interactions energy: -420.429 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.291 local terms energy: -155.337782 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -570.163935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.163935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.702404 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -149.748 Base-Backbone interact. energy: 0.918 local terms energy: -160.933018 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -544.385069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.859632 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.006 local terms energy: -144.111254 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -550.423865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.423865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.864412 (E_RNA) where: Base-Base interactions energy: -403.182 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.004 local terms energy: -147.678375 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -501.917111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.917111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.452908 (E_RNA) where: Base-Base interactions energy: -376.325 where: short stacking energy: -136.359 Base-Backbone interact. energy: -0.016 local terms energy: -126.112285 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -466.951171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.951171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.599448 (E_RNA) where: Base-Base interactions energy: -350.878 where: short stacking energy: -126.927 Base-Backbone interact. energy: -0.988 local terms energy: -120.733538 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -600.330417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617268 (E_RNA) where: Base-Base interactions energy: -439.319 where: short stacking energy: -174.332 Base-Backbone interact. energy: -0.042 local terms energy: -162.424535 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -590.704860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.704860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083199 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.331 local terms energy: -162.054415 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -582.969778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.969778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.341477 (E_RNA) where: Base-Base interactions energy: -424.987 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.001 local terms energy: -158.352981 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -564.794155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.794155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206958 (E_RNA) where: Base-Base interactions energy: -407.158 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.001 local terms energy: -159.359800 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -574.818945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.818945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.044616 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.004 local terms energy: -156.785436 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -572.340301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.340301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804908 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.283 local terms energy: -155.409532 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -562.393733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.393733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.972099 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.007 local terms energy: -159.494200 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -519.350310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.350310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.356716 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.036 local terms energy: -145.606227 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -38.473 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -553.321110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.321110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.762656 (E_RNA) where: Base-Base interactions energy: -408.527 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.332 local terms energy: -144.903993 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -479.582999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.582999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.759242 (E_RNA) where: Base-Base interactions energy: -357.190 where: short stacking energy: -129.011 Base-Backbone interact. energy: -0.476 local terms energy: -123.093188 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -36.746 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -595.483438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.483438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.829474 (E_RNA) where: Base-Base interactions energy: -425.077 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.591 local terms energy: -170.161753 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -586.616853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.616853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.771773 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.002 local terms energy: -160.822197 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -586.453587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.453587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767378 (E_RNA) where: Base-Base interactions energy: -425.769 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.000 local terms energy: -161.024335 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -575.110363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.641248 (E_RNA) where: Base-Base interactions energy: -418.639 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.001 local terms energy: -157.001670 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -581.961493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.961493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.301004 (E_RNA) where: Base-Base interactions energy: -426.736 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.001 local terms energy: -155.563917 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.544 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -566.142133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.858469 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.280 local terms energy: -150.892748 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -532.270078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.270078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.103327 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.050 local terms energy: -133.047178 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -544.482007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.482007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.550824 (E_RNA) where: Base-Base interactions energy: -398.489 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.043 local terms energy: -146.056165 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -543.280981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.280981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.790787 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.003 local terms energy: -129.223197 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -471.229381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.229381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.623003 (E_RNA) where: Base-Base interactions energy: -351.776 where: short stacking energy: -122.836 Base-Backbone interact. energy: 1.957 local terms energy: -123.803560 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -600.091534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.389459 (E_RNA) where: Base-Base interactions energy: -437.238 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.041 local terms energy: -163.109983 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -584.625239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981980 (E_RNA) where: Base-Base interactions energy: -426.368 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.002 local terms energy: -159.241779 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -584.440458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.440458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564459 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.001 local terms energy: -159.232855 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.581 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -588.839133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.973442 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.002 local terms energy: -162.738500 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -584.881073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.881073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.995117 (E_RNA) where: Base-Base interactions energy: -423.982 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.000 local terms energy: -161.374531 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -564.013002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.013002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120921 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.211 local terms energy: -151.310123 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -528.466819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.466819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.944629 (E_RNA) where: Base-Base interactions energy: -383.294 where: short stacking energy: -142.016 Base-Backbone interact. energy: -0.201 local terms energy: -145.449367 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -39.316 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: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -550.611551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.611551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981344 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.004 local terms energy: -146.062345 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -546.164183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.164183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.761321 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.003 local terms energy: -143.046499 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -48.486 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: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -463.368806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.368806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.536495 (E_RNA) where: Base-Base interactions energy: -353.223 where: short stacking energy: -130.464 Base-Backbone interact. energy: 0.130 local terms energy: -114.443353 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 4.168 (S_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: 202 Temperature: 0.900000 Total energy: -605.877377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.877377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.939561 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.001 local terms energy: -171.851461 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -591.811676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.052784 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.000 local terms energy: -168.249687 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -50.925 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -586.793253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.793253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.903314 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.002 local terms energy: -157.883265 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.939 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -578.739423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.795612 (E_RNA) where: Base-Base interactions energy: -422.516 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.005 local terms energy: -156.274331 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -570.155578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.155578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.319634 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.004 local terms energy: -159.060215 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -48.770 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: 202 Temperature: 1.150000 Total energy: -571.098633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.098633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220358 (E_RNA) where: Base-Base interactions energy: -416.022 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.005 local terms energy: -155.192626 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.561 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: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -567.052362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.052362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.520245 (E_RNA) where: Base-Base interactions energy: -416.085 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.301 local terms energy: -151.133782 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -533.888726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.888726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.530314 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -144.849 Base-Backbone interact. energy: 4.038 local terms energy: -142.296351 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -558.822165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.822165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.168082 (E_RNA) where: Base-Base interactions energy: -405.890 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.005 local terms energy: -153.273688 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -475.537220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.537220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.052551 (E_RNA) where: Base-Base interactions energy: -356.832 where: short stacking energy: -134.984 Base-Backbone interact. energy: 0.855 local terms energy: -124.075118 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -595.753963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.753963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.007998 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.044 local terms energy: -172.320765 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -593.752793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.752793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906764 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -166.096 Base-Backbone interact. energy: -0.001 local terms energy: -166.065940 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -52.442 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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -588.274354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.274354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.511559 (E_RNA) where: Base-Base interactions energy: -425.286 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.044 local terms energy: -163.181357 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -569.512825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.512825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.189090 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.004 local terms energy: -155.808731 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -568.560297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.560297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.800409 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -159.160 Base-Backbone interact. energy: 0.264 local terms energy: -156.767904 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -558.607657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.607657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057034 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -159.805 Base-Backbone interact. energy: -0.001 local terms energy: -143.598246 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -570.276070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.276070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.647840 (E_RNA) where: Base-Base interactions energy: -424.581 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.082 local terms energy: -145.984606 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -51.264 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: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -548.513924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.513924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.790523 (E_RNA) where: Base-Base interactions energy: -393.633 where: short stacking energy: -150.195 Base-Backbone interact. energy: -0.001 local terms energy: -155.156415 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -48.640 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: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -520.916171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.916171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.616863 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.184 local terms energy: -124.864407 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -43.734 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: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -472.436979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.436979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.563381 (E_RNA) where: Base-Base interactions energy: -352.467 where: short stacking energy: -124.542 Base-Backbone interact. energy: 2.850 local terms energy: -124.945908 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -594.473303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476229 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.001 local terms energy: -156.674124 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.267 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: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -592.569419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.569419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.729277 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.001 local terms energy: -170.051718 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -592.853375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.853375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959295 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.001 local terms energy: -167.116210 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -50.436 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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -575.653918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.653918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938623 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.076 local terms energy: -164.486133 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -567.403695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.403695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.741191 (E_RNA) where: Base-Base interactions energy: -415.801 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.009 local terms energy: -156.217678 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -555.292706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.292706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.624683 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.217 local terms energy: -144.144273 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.347 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: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -556.086209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.086209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.440154 (E_RNA) where: Base-Base interactions energy: -412.776 where: short stacking energy: -154.957 Base-Backbone interact. energy: 0.290 local terms energy: -143.953842 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -562.370710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.370710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.518491 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.003 local terms energy: -137.431011 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -10.467 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -509.832212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.832212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.848659 (E_RNA) where: Base-Base interactions energy: -377.881 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.093 local terms energy: -133.204704 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -466.264484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.264484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.081861 (E_RNA) where: Base-Base interactions energy: -352.240 where: short stacking energy: -123.394 Base-Backbone interact. energy: -0.695 local terms energy: -115.146064 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -590.283314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.283314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.457222 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -168.950 Base-Backbone interact. energy: -0.002 local terms energy: -158.388153 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.268 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -591.363037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.363037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.410014 (E_RNA) where: Base-Base interactions energy: -432.183 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.003 local terms energy: -159.224067 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.468 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -589.135574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.404906 (E_RNA) where: Base-Base interactions energy: -418.164 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.174 local terms energy: -171.066542 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -52.232 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -569.046080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.046080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.383674 (E_RNA) where: Base-Base interactions energy: -425.441 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.008 local terms energy: -144.713161 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -565.866279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.866279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.123100 (E_RNA) where: Base-Base interactions energy: -411.198 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.006 local terms energy: -155.147599 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.257 (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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -566.184074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.184074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.780132 (E_RNA) where: Base-Base interactions energy: -416.748 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.575 local terms energy: -150.074640 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -556.887367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.887367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.943238 (E_RNA) where: Base-Base interactions energy: -408.109 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.008 local terms energy: -148.825856 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -50.279 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -522.625833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.993377 (E_RNA) where: Base-Base interactions energy: -390.512 where: short stacking energy: -144.165 Base-Backbone interact. energy: -0.173 local terms energy: -132.308865 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -557.029977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.029977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.194488 (E_RNA) where: Base-Base interactions energy: -406.863 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.002 local terms energy: -150.329553 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.404 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -444.643279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.643279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.972289 (E_RNA) where: Base-Base interactions energy: -332.749 where: short stacking energy: -114.401 Base-Backbone interact. energy: -0.540 local terms energy: -113.683655 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -597.465048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.465048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644095 (E_RNA) where: Base-Base interactions energy: -430.976 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.127 local terms energy: -166.540435 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -584.926787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.025857 (E_RNA) where: Base-Base interactions energy: -425.082 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.007 local terms energy: -159.936593 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -594.989612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.989612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.277326 (E_RNA) where: Base-Base interactions energy: -433.275 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.300 local terms energy: -162.190483 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.288 (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: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -584.389956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.389956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735385 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.001 local terms energy: -156.240496 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.767 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: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -573.163956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.163956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728017 (E_RNA) where: Base-Base interactions energy: -422.741 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.123 local terms energy: -155.318575 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -559.911743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.911743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.311916 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.001 local terms energy: -146.389381 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -526.163158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.163158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.623036 (E_RNA) where: Base-Base interactions energy: -382.731 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.185 local terms energy: -144.455251 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -555.394873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.394873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.043678 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.002 local terms energy: -153.612389 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -553.641964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.641964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109206 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -139.666 Base-Backbone interact. energy: -0.016 local terms energy: -159.032455 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -439.779455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.779455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.859199 (E_RNA) where: Base-Base interactions energy: -329.493 where: short stacking energy: -113.919 Base-Backbone interact. energy: -0.327 local terms energy: -115.039556 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -599.841090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.930438 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -166.476 Base-Backbone interact. energy: -0.001 local terms energy: -163.890795 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -594.594481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.594481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.827299 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.000 local terms energy: -171.898533 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -592.928483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.928483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.970619 (E_RNA) where: Base-Base interactions energy: -430.116 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.001 local terms energy: -162.853356 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -583.715827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.715827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.098439 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.003 local terms energy: -154.189349 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -566.019436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.019436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.529612 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.257 local terms energy: -144.839177 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -547.411996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.411996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.685087 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.190 local terms energy: -151.052801 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -554.527453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.527453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.689423 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.282 local terms energy: -147.079817 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -550.415636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.415636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.691010 (E_RNA) where: Base-Base interactions energy: -411.837 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.014 local terms energy: -138.840822 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.836 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: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -552.713999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.713999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029196 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.011 local terms energy: -133.260479 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -444.465821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.465821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.283267 (E_RNA) where: Base-Base interactions energy: -330.118 where: short stacking energy: -116.509 Base-Backbone interact. energy: -0.291 local terms energy: -118.874282 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -597.412646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.412646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.594349 (E_RNA) where: Base-Base interactions energy: -433.447 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.001 local terms energy: -164.558404 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -588.121017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.121017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.316828 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.018 local terms energy: -154.298160 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -587.398451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.398451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.593390 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.131 local terms energy: -163.577901 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -582.798452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.798452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032533 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.045 local terms energy: -161.982281 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -564.222303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.222303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.667390 (E_RNA) where: Base-Base interactions energy: -413.854 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.042 local terms energy: -150.771419 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -564.897073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.363506 (E_RNA) where: Base-Base interactions energy: -428.942 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.002 local terms energy: -136.420029 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -48.622 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -552.742490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.742490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737867 (E_RNA) where: Base-Base interactions energy: -409.277 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.577 local terms energy: -143.883609 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -551.134908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.134908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.399750 (E_RNA) where: Base-Base interactions energy: -409.859 where: short stacking energy: -155.369 Base-Backbone interact. energy: -0.164 local terms energy: -141.376461 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -47.917 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: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -538.471315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.471315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.028175 (E_RNA) where: Base-Base interactions energy: -388.799 where: short stacking energy: -143.026 Base-Backbone interact. energy: -0.235 local terms energy: -151.030959 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -453.501517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.501517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.475217 (E_RNA) where: Base-Base interactions energy: -337.316 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.166 local terms energy: -119.993199 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -599.855022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.855022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268267 (E_RNA) where: Base-Base interactions energy: -440.006 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.002 local terms energy: -160.259599 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -588.955887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.036991 (E_RNA) where: Base-Base interactions energy: -432.273 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.001 local terms energy: -158.003380 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -586.640896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.640896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.908475 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.004 local terms energy: -158.370211 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -569.049286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.049286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442931 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.000 local terms energy: -157.015819 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -568.195771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.195771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.703329 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.001 local terms energy: -160.717505 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -559.824751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.824751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.255772 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.003 local terms energy: -144.908223 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -50.033 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: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -561.767213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.767213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194683 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.003 local terms energy: -141.516634 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -549.512307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.512307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.838802 (E_RNA) where: Base-Base interactions energy: -402.397 where: short stacking energy: -147.912 Base-Backbone interact. energy: -0.010 local terms energy: -147.431985 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -544.127724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.127724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.715016 (E_RNA) where: Base-Base interactions energy: -396.885 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.002 local terms energy: -147.828672 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -46.681 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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -473.262427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.262427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.749073 (E_RNA) where: Base-Base interactions energy: -366.264 where: short stacking energy: -125.711 Base-Backbone interact. energy: 0.926 local terms energy: -112.411114 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -598.891397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.891397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.053294 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.000 local terms energy: -169.241533 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -587.440358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.440358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.675457 (E_RNA) where: Base-Base interactions energy: -437.247 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.001 local terms energy: -150.426857 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -50.690 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: 210 Temperature: 1.000000 Total energy: -583.635494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.635494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764228 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.003 local terms energy: -150.538635 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -47.651 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -579.579918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.579918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.146264 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -167.579 Base-Backbone interact. energy: -0.001 local terms energy: -156.626449 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -565.863004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.863004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161992 (E_RNA) where: Base-Base interactions energy: -419.588 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.093 local terms energy: -147.615454 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -564.918713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.918713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.238002 (E_RNA) where: Base-Base interactions energy: -415.521 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.009 local terms energy: -149.708481 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -557.290673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.290673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.693395 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.001 local terms energy: -143.324102 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -556.998774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.260858 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -165.330 Base-Backbone interact. energy: -0.002 local terms energy: -140.389126 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -541.906784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.906784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.260625 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.576 local terms energy: -142.574876 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -47.961 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: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -463.675394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.675394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.470748 (E_RNA) where: Base-Base interactions energy: -347.180 where: short stacking energy: -123.266 Base-Backbone interact. energy: -0.136 local terms energy: -119.154044 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -599.391397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.391397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468404 (E_RNA) where: Base-Base interactions energy: -433.618 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.000 local terms energy: -166.562953 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -588.569633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.569633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692127 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.002 local terms energy: -158.172964 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -587.126275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.288119 (E_RNA) where: Base-Base interactions energy: -431.531 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.243 local terms energy: -155.514647 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -571.720320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.720320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510047 (E_RNA) where: Base-Base interactions energy: -420.339 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.159 local terms energy: -152.011820 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -572.159987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.159987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.345431 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.002 local terms energy: -155.121812 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.796 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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -566.227066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.227066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.702998 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.001 local terms energy: -156.003576 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -553.025358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.025358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.620303 (E_RNA) where: Base-Base interactions energy: -399.124 where: short stacking energy: -146.828 Base-Backbone interact. energy: -0.330 local terms energy: -154.166442 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.483 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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -541.234554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.234554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.517494 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.008 local terms energy: -138.220205 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -543.686304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.686304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.434943 (E_RNA) where: Base-Base interactions energy: -402.580 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.049 local terms energy: -141.806762 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -47.738 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: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -487.558025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.558025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.398543 (E_RNA) where: Base-Base interactions energy: -373.643 where: short stacking energy: -136.591 Base-Backbone interact. energy: 3.332 local terms energy: -119.087121 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 1.841 (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: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -594.581129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.581129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.730381 (E_RNA) where: Base-Base interactions energy: -433.811 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.002 local terms energy: -160.917884 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -47.654 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -585.761075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.761075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.064417 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.001 local terms energy: -158.076500 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -585.145993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990094 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -158.667 Base-Backbone interact. energy: 1.254 local terms energy: -169.212790 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -576.643199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.643199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980195 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.004 local terms energy: -150.089908 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -565.246580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.246580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.587430 (E_RNA) where: Base-Base interactions energy: -409.523 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.083 local terms energy: -156.294067 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -564.710336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.710336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334580 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.159 local terms energy: -144.135337 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -562.710650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.710650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.932728 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.354 local terms energy: -147.868605 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -562.311260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.503854 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.001 local terms energy: -145.478758 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -51.928 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -485.682414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.682414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.033680 (E_RNA) where: Base-Base interactions energy: -359.060 where: short stacking energy: -131.855 Base-Backbone interact. energy: 0.393 local terms energy: -128.367076 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -545.026738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.026738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.050819 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.003 local terms energy: -147.379930 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -46.734 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: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -591.486309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.486309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.611707 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.010 local terms energy: -164.910227 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.077 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: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -589.328841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.328841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652127 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.009 local terms energy: -163.540730 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -583.155961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.155961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764677 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.000 local terms energy: -159.672512 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -572.415499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.415499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927370 (E_RNA) where: Base-Base interactions energy: -413.213 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.008 local terms energy: -159.706489 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -570.206749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.206749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.583187 (E_RNA) where: Base-Base interactions energy: -411.421 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.039 local terms energy: -159.122686 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -567.018627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.018627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.202053 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.001 local terms energy: -152.669547 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -555.247553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.247553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.780950 (E_RNA) where: Base-Base interactions energy: -412.901 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.001 local terms energy: -142.879360 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -49.320 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: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -555.862330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.862330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.697399 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.005 local terms energy: -150.293672 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -48.303 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: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -493.391495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.391495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.302118 (E_RNA) where: Base-Base interactions energy: -356.009 where: short stacking energy: -136.290 Base-Backbone interact. energy: 1.258 local terms energy: -142.550949 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -552.845903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.845903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.447107 (E_RNA) where: Base-Base interactions energy: -412.201 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.034 local terms energy: -141.696649 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -596.428057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.428057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568620 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.002 local terms energy: -169.151234 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -591.672368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.672368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742685 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.001 local terms energy: -155.976878 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -587.815636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.815636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.255783 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.006 local terms energy: -164.771003 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -575.818817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.818817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497580 (E_RNA) where: Base-Base interactions energy: -414.981 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.001 local terms energy: -161.851471 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -571.579004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.579004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.977746 (E_RNA) where: Base-Base interactions energy: -415.356 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.006 local terms energy: -156.616194 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -558.847883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.847883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.516268 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.002 local terms energy: -162.152619 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.053 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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -561.040561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.040561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.195611 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.001 local terms energy: -149.620352 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -47.733 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -557.652412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.652412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.154140 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.003 local terms energy: -149.458609 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -536.375820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.375820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.265924 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -141.082 Base-Backbone interact. energy: -0.002 local terms energy: -144.235986 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -49.496 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -469.189436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.189436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.484723 (E_RNA) where: Base-Base interactions energy: -363.652 where: short stacking energy: -135.011 Base-Backbone interact. energy: -0.112 local terms energy: -108.720903 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -595.771728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.771728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.869912 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.001 local terms energy: -157.586339 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -587.881163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.881163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.112660 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.011 local terms energy: -162.586484 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -581.087570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.087570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.504628 (E_RNA) where: Base-Base interactions energy: -427.371 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.001 local terms energy: -154.212670 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -569.186077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.741138 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.177 local terms energy: -161.236352 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -48.574 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: 215 Temperature: 1.100000 Total energy: -570.724448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.724448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.846271 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.002 local terms energy: -154.607251 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -567.265837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.265837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349433 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.291 local terms energy: -145.165620 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -560.950714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.397111 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.243 local terms energy: -158.565096 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -556.135334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.135334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.310255 (E_RNA) where: Base-Base interactions energy: -409.528 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.001 local terms energy: -146.998996 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -555.523896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.523896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.857101 (E_RNA) where: Base-Base interactions energy: -413.480 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.077 local terms energy: -142.300216 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -469.294226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.294226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.996415 (E_RNA) where: Base-Base interactions energy: -342.512 where: short stacking energy: -131.588 Base-Backbone interact. energy: 2.969 local terms energy: -133.453026 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -604.866378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.866378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.079476 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.001 local terms energy: -166.308997 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -52.471 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -587.033980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.033980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.913637 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.289 local terms energy: -158.141131 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -51.432 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: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -579.498297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.498297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.786816 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.158 local terms energy: -156.192123 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.157 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -574.035857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.035857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.696634 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.006 local terms energy: -155.023042 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -578.418733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.418733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578149 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.003 local terms energy: -160.985902 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -559.280732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.775561 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.003 local terms energy: -151.847403 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -46.645 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -558.689340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.689340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.241137 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.007 local terms energy: -142.530727 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -49.977 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: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -558.293429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.293429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.637938 (E_RNA) where: Base-Base interactions energy: -409.027 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.006 local terms energy: -149.922780 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -551.090929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.557527 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.001 local terms energy: -147.025639 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -462.327758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.327758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.142442 (E_RNA) where: Base-Base interactions energy: -328.864 where: short stacking energy: -125.653 Base-Backbone interact. energy: 0.260 local terms energy: -137.539288 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -593.924593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.924593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268515 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -170.399 Base-Backbone interact. energy: 0.461 local terms energy: -165.211798 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.437 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: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -594.362141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.555683 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.011 local terms energy: -162.752170 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -584.422191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503908 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.002 local terms energy: -153.730949 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -49.475 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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -576.501689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698523 (E_RNA) where: Base-Base interactions energy: -415.244 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.027 local terms energy: -161.428431 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -50.108 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: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -565.747919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.747919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.069093 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.002 local terms energy: -156.996064 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.476 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: 217 Temperature: 1.150000 Total energy: -560.705857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.983197 (E_RNA) where: Base-Base interactions energy: -410.820 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.005 local terms energy: -150.158433 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -557.139723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.139723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.532492 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.001 local terms energy: -148.134471 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -47.850 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: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -565.321465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.321465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.828534 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.003 local terms energy: -151.966425 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.507 (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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -539.209244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.209244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.997238 (E_RNA) where: Base-Base interactions energy: -396.793 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.004 local terms energy: -143.200073 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -453.663906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.663906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.227597 (E_RNA) where: Base-Base interactions energy: -352.122 where: short stacking energy: -128.331 Base-Backbone interact. energy: 1.429 local terms energy: -106.534808 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -588.943633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.248744 (E_RNA) where: Base-Base interactions energy: -431.351 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.001 local terms energy: -157.896550 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -597.547349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.547349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645734 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.002 local terms energy: -169.490753 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -576.575821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.575821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.158944 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.003 local terms energy: -152.460668 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -571.340943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.340943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.651926 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.002 local terms energy: -145.437031 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.246 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: 218 Temperature: 1.100000 Total energy: -580.752216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.752216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.206926 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.000 local terms energy: -158.050994 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -566.131969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.131969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.566601 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.001 local terms energy: -157.650889 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -555.676298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.676298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.583072 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.015 local terms energy: -149.658746 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -554.499485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.499485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838303 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.009 local terms energy: -156.065108 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.618 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: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -538.867803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.867803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.579116 (E_RNA) where: Base-Base interactions energy: -399.447 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.137 local terms energy: -139.994914 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -465.646533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.646533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.910881 (E_RNA) where: Base-Base interactions energy: -357.448 where: short stacking energy: -128.793 Base-Backbone interact. energy: 0.081 local terms energy: -111.543152 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -590.181588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.181588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.729192 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.006 local terms energy: -159.405641 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.209 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -587.062424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.062424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.319493 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.001 local terms energy: -168.806950 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -586.631344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933323 (E_RNA) where: Base-Base interactions energy: -429.766 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.000 local terms energy: -157.167113 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -580.942674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.942674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.005980 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.007 local terms energy: -152.136229 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -51.423 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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -561.910320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.910320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.348690 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.415 local terms energy: -152.506578 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -556.694113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.694113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.199819 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.003 local terms energy: -150.806870 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -561.487273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.487273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.051793 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.313 local terms energy: -149.141209 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.432 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: 219 Temperature: 1.250000 Total energy: -547.247468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.247468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.181525 (E_RNA) where: Base-Base interactions energy: -404.272 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.008 local terms energy: -143.901477 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -47.663 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: 219 Temperature: 1.300000 Total energy: -540.101283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.101283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.405014 (E_RNA) where: Base-Base interactions energy: -407.334 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.791 local terms energy: -132.280572 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -457.290172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.290172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.574060 (E_RNA) where: Base-Base interactions energy: -335.936 where: short stacking energy: -124.291 Base-Backbone interact. energy: -0.349 local terms energy: -122.288701 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -33.078 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: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -598.048984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.587698 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.000 local terms energy: -162.406511 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -47.770 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: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -589.656287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.656287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.832776 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.000 local terms energy: -175.585188 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -584.618395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.618395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.977052 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.002 local terms energy: -153.951314 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -50.490 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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -578.366582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.366582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547533 (E_RNA) where: Base-Base interactions energy: -416.948 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.009 local terms energy: -161.590379 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -559.756745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.756745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.048274 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -150.768 Base-Backbone interact. energy: 0.044 local terms energy: -147.584148 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -556.899786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.899786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.594507 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.047 local terms energy: -140.119701 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -49.714 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: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -560.486368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.486368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184468 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.008 local terms energy: -142.000842 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.009 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -563.898376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.898376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.145002 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.001 local terms energy: -145.633735 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -485.348454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.348454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.693693 (E_RNA) where: Base-Base interactions energy: -361.917 where: short stacking energy: -126.870 Base-Backbone interact. energy: 0.433 local terms energy: -125.209572 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -34.397 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: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -536.354266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.354266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.677969 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.008 local terms energy: -131.974851 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -592.417391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.566895 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.001 local terms energy: -157.941024 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -50.220 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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -586.402685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.402685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.615594 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.001 local terms energy: -160.370448 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -587.381756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.381756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.520857 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.003 local terms energy: -158.219660 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -51.876 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: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -572.870543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.870543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800578 (E_RNA) where: Base-Base interactions energy: -410.713 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.003 local terms energy: -163.085251 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -49.150 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -571.730275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.270626 (E_RNA) where: Base-Base interactions energy: -418.335 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.001 local terms energy: -153.934682 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.974 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: 221 Temperature: 1.150000 Total energy: -559.857221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.240902 (E_RNA) where: Base-Base interactions energy: -415.466 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.026 local terms energy: -144.749335 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -50.489 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -560.683305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.683305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.070373 (E_RNA) where: Base-Base interactions energy: -411.205 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.002 local terms energy: -149.863644 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -549.833744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.833744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.680927 (E_RNA) where: Base-Base interactions energy: -408.771 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.029 local terms energy: -141.880789 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -49.645 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: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -452.233313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.233313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.382040 (E_RNA) where: Base-Base interactions energy: -330.526 where: short stacking energy: -117.828 Base-Backbone interact. energy: -1.186 local terms energy: -124.669602 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -35.316 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: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -526.678871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.678871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.517642 (E_RNA) where: Base-Base interactions energy: -393.281 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.001 local terms energy: -134.235685 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -46.780 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: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -596.959616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.156858 (E_RNA) where: Base-Base interactions energy: -438.331 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.814 local terms energy: -158.025981 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.197 (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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -582.770652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.770652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.788709 (E_RNA) where: Base-Base interactions energy: -424.658 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.019 local terms energy: -158.111490 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -48.365 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: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -570.812758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.812758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.121101 (E_RNA) where: Base-Base interactions energy: -419.716 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.021 local terms energy: -151.384109 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -580.151461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.151461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.480438 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.000 local terms energy: -158.071351 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.884 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: 222 Temperature: 1.100000 Total energy: -574.455725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.455725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.728131 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.002 local terms energy: -160.949415 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -49.075 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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -562.329094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.329094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.141876 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.022 local terms energy: -142.774846 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -550.451896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.451896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818514 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.022 local terms energy: -146.986981 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -549.289480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.289480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.527252 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.007 local terms energy: -148.683534 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.546 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -533.773295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.773295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.298737 (E_RNA) where: Base-Base interactions energy: -398.300 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.004 local terms energy: -136.251089 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -425.754362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.754362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.184415 (E_RNA) where: Base-Base interactions energy: -318.664 where: short stacking energy: -113.954 Base-Backbone interact. energy: 0.235 local terms energy: -111.754572 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -591.650381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.650381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809398 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.006 local terms energy: -151.614645 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -51.422 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: 223 Temperature: 0.950000 Total energy: -592.265668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.265668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.342306 (E_RNA) where: Base-Base interactions energy: -433.723 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.002 local terms energy: -158.617501 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -569.271526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.271526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.680846 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.058 local terms energy: -147.378492 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -579.315219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.315219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.591290 (E_RNA) where: Base-Base interactions energy: -431.618 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.008 local terms energy: -147.965333 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -576.909886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.909886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.565161 (E_RNA) where: Base-Base interactions energy: -420.410 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.130 local terms energy: -157.024717 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -559.119935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.368257 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.003 local terms energy: -141.143335 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -548.464374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.464374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.765691 (E_RNA) where: Base-Base interactions energy: -399.279 where: short stacking energy: -148.062 Base-Backbone interact. energy: -0.043 local terms energy: -149.443797 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.329 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: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -544.241133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.241133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.655467 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.124 local terms energy: -137.496383 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -49.930 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: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -536.491169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.491169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.358771 (E_RNA) where: Base-Base interactions energy: -388.176 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.002 local terms energy: -149.180163 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -418.915312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.915312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.621319 (E_RNA) where: Base-Base interactions energy: -307.141 where: short stacking energy: -113.064 Base-Backbone interact. energy: 0.873 local terms energy: -121.353715 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -601.023913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.023913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.208903 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.009 local terms energy: -161.889732 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -586.834216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.834216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.962639 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.002 local terms energy: -162.616710 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -591.259536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700927 (E_RNA) where: Base-Base interactions energy: -426.075 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.007 local terms energy: -165.618805 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -569.193235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.193235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.415102 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.290 local terms energy: -156.552011 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -48.884 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -573.771380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.771380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251921 (E_RNA) where: Base-Base interactions energy: -427.173 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.003 local terms energy: -147.075743 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -566.477511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.477511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.554210 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.012 local terms energy: -149.792195 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -551.320791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.320791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950401 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.123 local terms energy: -140.834358 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -537.749044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.749044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.153124 (E_RNA) where: Base-Base interactions energy: -401.264 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.002 local terms energy: -136.887348 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -539.720947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.720947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.073088 (E_RNA) where: Base-Base interactions energy: -395.356 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.002 local terms energy: -144.715678 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -46.433 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: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -415.432609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.432609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.442344 (E_RNA) where: Base-Base interactions energy: -304.028 where: short stacking energy: -113.662 Base-Backbone interact. energy: -1.210 local terms energy: -118.204217 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -600.038130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.038130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.248005 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.412 local terms energy: -169.680171 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -582.212972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.212972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.338471 (E_RNA) where: Base-Base interactions energy: -418.572 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.001 local terms energy: -163.765790 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -579.878279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.878279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010869 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.005 local terms energy: -158.345435 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.515 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -584.082169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.633101 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.076 local terms energy: -161.811159 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -582.680208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.680208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.035883 (E_RNA) where: Base-Base interactions energy: -410.899 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.001 local terms energy: -172.135245 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -558.906441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.906441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152251 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.024 local terms energy: -147.319941 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -565.762808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.762808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.269308 (E_RNA) where: Base-Base interactions energy: -414.267 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.000 local terms energy: -152.002077 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -48.548 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: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -551.754901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.754901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.218282 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.001 local terms energy: -150.587134 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -534.230021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.230021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.489594 (E_RNA) where: Base-Base interactions energy: -394.343 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.009 local terms energy: -140.137203 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -48.345 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: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -410.436553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.436553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.461017 (E_RNA) where: Base-Base interactions energy: -307.716 where: short stacking energy: -109.002 Base-Backbone interact. energy: -0.045 local terms energy: -112.699865 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 10.024 (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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -592.977862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.977862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.441408 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.588 local terms energy: -166.097996 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -587.385771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.385771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.802908 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.001 local terms energy: -163.389798 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -49.010 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: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -582.101208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607423 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.044 local terms energy: -158.198763 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -50.483 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: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -577.868355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.868355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.057962 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.007 local terms energy: -159.073926 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -575.444708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.444708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.496011 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.005 local terms energy: -161.276466 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -566.499380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.499380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.780278 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.000 local terms energy: -143.511658 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -551.227213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.227213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.398882 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.006 local terms energy: -136.616181 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -545.603154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.603154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.966347 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.054 local terms energy: -140.017733 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -46.894 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -530.201846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.201846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.474674 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -145.987 Base-Backbone interact. energy: -0.005 local terms energy: -133.197456 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.156 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -404.334377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.334377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.672144 (E_RNA) where: Base-Base interactions energy: -305.388 where: short stacking energy: -104.807 Base-Backbone interact. energy: -0.130 local terms energy: -104.154032 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -592.269939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.269939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.650521 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.000 local terms energy: -162.836006 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -592.319902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.319902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.465500 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.001 local terms energy: -159.751666 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -579.774953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.949490 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.001 local terms energy: -158.121769 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -573.482213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.482213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.011840 (E_RNA) where: Base-Base interactions energy: -419.832 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.001 local terms energy: -154.179119 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.681 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: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -563.766467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.766467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.325095 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.082 local terms energy: -155.013244 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.492 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: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -545.689010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.689010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.818361 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.004 local terms energy: -133.075574 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -557.001718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.001718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.229181 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.002 local terms energy: -143.828070 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -549.688780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.688780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.053666 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.061 local terms energy: -152.812879 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -525.323530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.538614 (E_RNA) where: Base-Base interactions energy: -398.469 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.006 local terms energy: -127.064232 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -44.552 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: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -408.495517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.495517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.637580 (E_RNA) where: Base-Base interactions energy: -295.022 where: short stacking energy: -106.217 Base-Backbone interact. energy: 1.190 local terms energy: -121.805610 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -591.365431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.365431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.559216 (E_RNA) where: Base-Base interactions energy: -432.104 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.629 local terms energy: -158.826394 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -47.851 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: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -593.392456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.560818 (E_RNA) where: Base-Base interactions energy: -435.083 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.476457 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -49.418 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -576.069385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.069385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.364934 (E_RNA) where: Base-Base interactions energy: -418.567 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.044 local terms energy: -158.103873 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -575.326104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.326104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.497280 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.024 local terms energy: -157.484243 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -555.731989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.731989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673362 (E_RNA) where: Base-Base interactions energy: -406.912 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.123 local terms energy: -149.638888 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -47.766 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: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -563.806359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.806359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.352766 (E_RNA) where: Base-Base interactions energy: -404.814 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.128 local terms energy: -159.411133 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -571.870342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.870342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.638425 (E_RNA) where: Base-Base interactions energy: -411.898 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.000 local terms energy: -160.740641 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -553.035188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.035188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.503084 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.057 local terms energy: -147.537532 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -520.361208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.361208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.794560 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -141.352 Base-Backbone interact. energy: -0.584 local terms energy: -128.664797 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -42.659 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -398.779204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.779204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.839334 (E_RNA) where: Base-Base interactions energy: -300.398 where: short stacking energy: -101.595 Base-Backbone interact. energy: -0.550 local terms energy: -110.891416 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 13.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -594.169199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.563024 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.002 local terms energy: -167.731946 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -582.467648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.467648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.933431 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.002 local terms energy: -158.854007 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -587.659807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.659807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.076648 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.002 local terms energy: -157.179992 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.393 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: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -575.723511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.723511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.074545 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.580 local terms energy: -158.870564 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -567.733638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.155879 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.126 local terms energy: -154.610349 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -551.739666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.739666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.332064 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.004 local terms energy: -145.523895 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -45.977 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: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -540.374668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.374668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.118291 (E_RNA) where: Base-Base interactions energy: -391.703 where: short stacking energy: -139.026 Base-Backbone interact. energy: 0.300 local terms energy: -149.715118 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -534.072652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.072652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.568852 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -149.565 Base-Backbone interact. energy: -0.008 local terms energy: -134.307048 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -44.566 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: 229 Temperature: 1.300000 Total energy: -550.557929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.557929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436059 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.001 local terms energy: -141.210199 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -409.070023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.070023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.848503 (E_RNA) where: Base-Base interactions energy: -318.239 where: short stacking energy: -108.869 Base-Backbone interact. energy: 4.043 local terms energy: -100.653152 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 5.778 (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: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -591.633609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.750585 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.006 local terms energy: -167.264503 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -593.277802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.277802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.514441 (E_RNA) where: Base-Base interactions energy: -431.525 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.062 local terms energy: -161.927702 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -49.376 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: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -578.774285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.774285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123634 (E_RNA) where: Base-Base interactions energy: -423.277 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.599 local terms energy: -155.247707 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -584.903249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.903249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.230485 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.046 local terms energy: -157.689844 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.995 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: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -573.748533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.748533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.772167 (E_RNA) where: Base-Base interactions energy: -417.538 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.001 local terms energy: -156.233307 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -566.778738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.778738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.043306 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.003 local terms energy: -146.061114 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -555.495758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.832156 (E_RNA) where: Base-Base interactions energy: -400.476 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.028 local terms energy: -155.327727 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -535.335899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.335899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.687640 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.004 local terms energy: -128.119839 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -43.732 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -548.793055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.793055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.148609 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.001 local terms energy: -149.190666 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -395.739142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.739142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.438800 (E_RNA) where: Base-Base interactions energy: -308.235 where: short stacking energy: -107.679 Base-Backbone interact. energy: 5.439 local terms energy: -102.642860 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -599.003324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.003324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.371907 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.002 local terms energy: -172.712506 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.049 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: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -591.279250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.639703 (E_RNA) where: Base-Base interactions energy: -429.386 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.042 local terms energy: -162.212089 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.633 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -589.416886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.416886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461846 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.817 local terms energy: -156.601049 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -578.248843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.248843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.386746 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.000 local terms energy: -153.461494 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -579.700999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.917549 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.001 local terms energy: -157.229657 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -558.924105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.924105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.061353 (E_RNA) where: Base-Base interactions energy: -407.981 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.204 local terms energy: -151.108198 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -556.376180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.376180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.982814 (E_RNA) where: Base-Base interactions energy: -414.513 where: short stacking energy: -149.079 Base-Backbone interact. energy: -0.388 local terms energy: -142.081735 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -51.120 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: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -557.444906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.444906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.658660 (E_RNA) where: Base-Base interactions energy: -410.315 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.017 local terms energy: -147.326934 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -46.522 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: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -508.754350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.754350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.948164 (E_RNA) where: Base-Base interactions energy: -390.816 where: short stacking energy: -138.427 Base-Backbone interact. energy: -0.613 local terms energy: -122.627813 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -355.419598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.419598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.114819 (E_RNA) where: Base-Base interactions energy: -264.223 where: short stacking energy: -89.629 Base-Backbone interact. energy: -0.181 local terms energy: -101.710450 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 10.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -591.279215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.617322 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.000 local terms energy: -164.715018 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.120 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: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -594.135538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.135538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.460274 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.122 local terms energy: -162.087982 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -591.883989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.883989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.528330 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.001 local terms energy: -160.222744 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -50.046 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: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -581.525083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.525083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.834809 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.001 local terms energy: -159.635512 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.330 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: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -569.686801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.921648 (E_RNA) where: Base-Base interactions energy: -423.184 where: short stacking energy: -159.874 Base-Backbone interact. energy: -0.008 local terms energy: -146.729607 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -565.311472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.311472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.586977 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -153.479 Base-Backbone interact. energy: -0.123 local terms energy: -148.656242 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -46.975 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: 232 Temperature: 1.200000 Total energy: -563.605987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.605987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.961140 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.165 local terms energy: -154.642539 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -541.389394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.904164 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -153.300 Base-Backbone interact. energy: -0.002 local terms energy: -146.624901 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -508.764265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.764265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.097558 (E_RNA) where: Base-Base interactions energy: -376.956 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.002 local terms energy: -133.138863 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -44.544 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: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -387.586898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.586898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.278145 (E_RNA) where: Base-Base interactions energy: -288.752 where: short stacking energy: -106.586 Base-Backbone interact. energy: 0.657 local terms energy: -110.182752 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 10.691 (S_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: 233 Temperature: 0.900000 Total energy: -592.723250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.723250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855618 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.019 local terms energy: -161.450205 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -588.955555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.955555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.098411 (E_RNA) where: Base-Base interactions energy: -433.585 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.000 local terms energy: -155.513422 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -46.944 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -589.620501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.620501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189441 (E_RNA) where: Base-Base interactions energy: -433.287 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.000 local terms energy: -156.901850 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.689 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -576.201410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.307216 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.001 local terms energy: -152.582428 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -571.983158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.983158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.184221 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.011 local terms energy: -152.476669 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -560.872706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.872706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.115814 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -153.530 Base-Backbone interact. energy: 0.385 local terms energy: -151.999995 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -549.041795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.041795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.149376 (E_RNA) where: Base-Base interactions energy: -406.513 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.002 local terms energy: -142.635118 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.103 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -560.365821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.365821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953291 (E_RNA) where: Base-Base interactions energy: -410.192 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.007 local terms energy: -150.754343 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -528.888589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.888589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.828258 (E_RNA) where: Base-Base interactions energy: -400.686 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.003 local terms energy: -129.139558 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -380.939108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.939108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.711059 (E_RNA) where: Base-Base interactions energy: -274.404 where: short stacking energy: -108.481 Base-Backbone interact. energy: -0.329 local terms energy: -119.112379 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 12.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -601.992167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.992167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.224944 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.167 local terms energy: -166.220090 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -593.816299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.816299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.040672 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.001 local terms energy: -158.133669 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.234 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: 234 Temperature: 1.000000 Total energy: -579.901574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.901574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.984279 (E_RNA) where: Base-Base interactions energy: -422.759 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.082 local terms energy: -157.142833 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -583.028113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.028113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389463 (E_RNA) where: Base-Base interactions energy: -416.075 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.001 local terms energy: -167.313894 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -566.137562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.137562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.521473 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.004 local terms energy: -150.861042 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -568.054116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.491573 (E_RNA) where: Base-Base interactions energy: -408.550 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.239 local terms energy: -159.702272 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -49.402 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: 234 Temperature: 1.200000 Total energy: -563.970212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.970212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.223001 (E_RNA) where: Base-Base interactions energy: -429.145 where: short stacking energy: -162.109 Base-Backbone interact. energy: 1.325 local terms energy: -136.402330 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -47.817 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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -547.792723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.792723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.448951 (E_RNA) where: Base-Base interactions energy: -400.081 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.002 local terms energy: -148.365666 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -500.348709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.348709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.923089 (E_RNA) where: Base-Base interactions energy: -377.461 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.024 local terms energy: -124.697107 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -384.037949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.037949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.149092 (E_RNA) where: Base-Base interactions energy: -271.306 where: short stacking energy: -103.980 Base-Backbone interact. energy: 0.104 local terms energy: -126.239353 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 13.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -598.731480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.731480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.876966 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.042 local terms energy: -168.923952 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -51.192 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: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -593.434601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.634329 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.002 local terms energy: -163.977845 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -50.114 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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -582.374902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.374902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435497 (E_RNA) where: Base-Base interactions energy: -417.609 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.001 local terms energy: -164.947803 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -587.562485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.034915 (E_RNA) where: Base-Base interactions energy: -425.718 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.002 local terms energy: -162.315543 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -578.413215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.413215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.724412 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.041 local terms energy: -158.009271 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.310 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: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -566.906966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.906966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580428 (E_RNA) where: Base-Base interactions energy: -409.052 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.211 local terms energy: -158.457933 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -553.731688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.731688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.247591 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.593 local terms energy: -143.238124 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -48.987 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: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -559.531512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.531512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922288 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.002 local terms energy: -150.732055 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.619 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: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -518.303008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.303008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.124843 (E_RNA) where: Base-Base interactions energy: -383.493 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.042 local terms energy: -135.589870 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -47.492 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -391.231673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.231673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.208012 (E_RNA) where: Base-Base interactions energy: -300.498 where: short stacking energy: -102.632 Base-Backbone interact. energy: -0.192 local terms energy: -97.517969 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -1.512 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -598.330087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.330087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488679 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.006 local terms energy: -161.193899 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.628 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: 236 Temperature: 0.950000 Total energy: -597.997737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.115497 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.000 local terms energy: -167.422975 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -51.256 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: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -580.450325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.450325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672390 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -157.848 Base-Backbone interact. energy: -0.018 local terms energy: -154.407468 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -578.809133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.809133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.018283 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.243 local terms energy: -151.738127 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -563.094286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.094286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.467342 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.008 local terms energy: -144.393549 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.229 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -568.991227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.991227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.542689 (E_RNA) where: Base-Base interactions energy: -410.051 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.253 local terms energy: -159.238775 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.725 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -555.466010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.466010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.828834 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.003 local terms energy: -153.229461 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -46.901 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -547.345575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.345575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.608204 (E_RNA) where: Base-Base interactions energy: -401.947 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.003 local terms energy: -145.657710 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -48.233 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: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -539.618288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.618288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.851295 (E_RNA) where: Base-Base interactions energy: -399.828 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.001 local terms energy: -140.022511 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -454.811730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.811730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.044581 (E_RNA) where: Base-Base interactions energy: -340.474 where: short stacking energy: -119.352 Base-Backbone interact. energy: -0.121 local terms energy: -115.813531 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -599.589338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.589338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.026199 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.000 local terms energy: -170.979553 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -595.892675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.892675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.058558 (E_RNA) where: Base-Base interactions energy: -426.585 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.577 local terms energy: -168.897063 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -592.568833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.681644 (E_RNA) where: Base-Base interactions energy: -428.223 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.005 local terms energy: -165.338161 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -580.717365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.717365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075778 (E_RNA) where: Base-Base interactions energy: -425.475 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.041 local terms energy: -155.559600 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -567.524411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.524411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.855404 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.007 local terms energy: -145.820312 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -570.692551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.692551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880501 (E_RNA) where: Base-Base interactions energy: -415.095 where: short stacking energy: -159.611 Base-Backbone interact. energy: 0.408 local terms energy: -156.193274 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.881 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -565.072571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.072571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775356 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.001 local terms energy: -147.800881 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.599 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: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -545.584554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.132535 (E_RNA) where: Base-Base interactions energy: -404.855 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.007 local terms energy: -141.674223 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -548.936734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.936734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.196847 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.309 local terms energy: -145.084735 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -44.901 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -457.228925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.228925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.585830 (E_RNA) where: Base-Base interactions energy: -341.262 where: short stacking energy: -123.611 Base-Backbone interact. energy: -0.016 local terms energy: -118.324067 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -597.758973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.758973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975378 (E_RNA) where: Base-Base interactions energy: -436.265 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.163 local terms energy: -161.547178 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -51.681 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: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -591.381374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.381374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.515978 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.003 local terms energy: -165.097965 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -53.053 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -576.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.765849 (E_RNA) where: Base-Base interactions energy: -421.140 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.414 local terms energy: -156.063228 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -574.755232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.755232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958514 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.002 local terms energy: -159.489221 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -582.666144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.666144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.789870 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.001 local terms energy: -165.892521 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -562.981027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.981027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.213220 (E_RNA) where: Base-Base interactions energy: -416.884 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.000 local terms energy: -149.027794 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -562.372971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.372971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.752080 (E_RNA) where: Base-Base interactions energy: -414.829 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.001 local terms energy: -147.921706 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -544.527724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.527724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.710391 (E_RNA) where: Base-Base interactions energy: -400.389 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.242 local terms energy: -144.079345 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -460.491755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.491755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.467348 (E_RNA) where: Base-Base interactions energy: -340.418 where: short stacking energy: -121.068 Base-Backbone interact. energy: -0.429 local terms energy: -120.716813 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: 0.976 (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: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -549.151420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.151420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362491 (E_RNA) where: Base-Base interactions energy: -399.278 where: short stacking energy: -152.157 Base-Backbone interact. energy: -0.001 local terms energy: -150.084327 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.934 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: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -596.180176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.180176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636948 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.043 local terms energy: -166.053827 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -593.513182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.513182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.678561 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.001 local terms energy: -166.660682 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -572.748357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.748357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826058 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.006 local terms energy: -149.596329 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -587.927853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.927853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412430 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -158.262 Base-Backbone interact. energy: -0.290 local terms energy: -160.166897 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -578.042571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.042571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.062168 (E_RNA) where: Base-Base interactions energy: -428.910 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.239 local terms energy: -149.912427 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -571.167018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.167018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.526464 (E_RNA) where: Base-Base interactions energy: -418.751 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.000 local terms energy: -152.774658 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -49.062 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -562.608440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.608440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.126498 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.004 local terms energy: -142.840534 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -554.390400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.390400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.676869 (E_RNA) where: Base-Base interactions energy: -413.688 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.005 local terms energy: -141.357360 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.286 (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: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -460.848042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.848042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.429184 (E_RNA) where: Base-Base interactions energy: -356.325 where: short stacking energy: -133.268 Base-Backbone interact. energy: -0.016 local terms energy: -107.088323 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -539.885610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.885610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.380892 (E_RNA) where: Base-Base interactions energy: -401.256 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.021 local terms energy: -139.402647 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -602.607276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.607276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971575 (E_RNA) where: Base-Base interactions energy: -435.287 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.002 local terms energy: -167.683211 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -593.666414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.666414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.821814 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.001 local terms energy: -167.109792 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.524 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -590.029843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.029843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.217633 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.001 local terms energy: -161.925683 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -569.149952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.149952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237213 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.003 local terms energy: -149.222058 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -49.430 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: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -568.591393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.893673 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.003 local terms energy: -144.637323 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -564.398592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.398592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.870001 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -152.860 Base-Backbone interact. energy: -0.001 local terms energy: -155.085397 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -553.718258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.718258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.013666 (E_RNA) where: Base-Base interactions energy: -406.840 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.002 local terms energy: -147.172239 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -550.898483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.607387 (E_RNA) where: Base-Base interactions energy: -417.543 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.281 local terms energy: -133.782714 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -530.249196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.249196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.503084 (E_RNA) where: Base-Base interactions energy: -404.566 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.010 local terms energy: -131.555351 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -449.143507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.143507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.914259 (E_RNA) where: Base-Base interactions energy: -340.964 where: short stacking energy: -128.442 Base-Backbone interact. energy: -0.109 local terms energy: -113.516915 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -598.630974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.630974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815848 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.242 local terms energy: -163.182876 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -595.629482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.629482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.271531 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.011 local terms energy: -160.952564 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -50.909 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -582.552554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820432 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.000 local terms energy: -160.083145 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -575.127171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.489348 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.001 local terms energy: -154.574965 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -52.908 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -557.489893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.489893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.059340 (E_RNA) where: Base-Base interactions energy: -415.157 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.003 local terms energy: -144.336805 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -569.994899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.453430 (E_RNA) where: Base-Base interactions energy: -403.039 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.004 local terms energy: -167.410677 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -567.895003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.895003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.449923 (E_RNA) where: Base-Base interactions energy: -410.409 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.042 local terms energy: -159.210354 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -543.550555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.550555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.007543 (E_RNA) where: Base-Base interactions energy: -396.555 where: short stacking energy: -151.842 Base-Backbone interact. energy: -0.011 local terms energy: -147.441554 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -549.584895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.584895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917076 (E_RNA) where: Base-Base interactions energy: -391.920 where: short stacking energy: -149.127 Base-Backbone interact. energy: -0.004 local terms energy: -159.340477 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -472.733214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.733214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.304017 (E_RNA) where: Base-Base interactions energy: -348.751 where: short stacking energy: -128.315 Base-Backbone interact. energy: -0.173 local terms energy: -129.380337 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -605.167160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.167160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.480441 (E_RNA) where: Base-Base interactions energy: -442.184 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.575 local terms energy: -162.721571 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -51.860 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: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -586.674160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.024407 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.001 local terms energy: -170.216244 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -51.212 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -582.103357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.103357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.357901 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.068 local terms energy: -156.517947 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -583.100429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.100429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.795795 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.067 local terms energy: -165.933031 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -582.395676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.395676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.654556 (E_RNA) where: Base-Base interactions energy: -418.083 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.001 local terms energy: -164.769211 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -558.898757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.898757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.572908 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.068 local terms energy: -145.946429 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.674 (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: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -561.295347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.295347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.445785 (E_RNA) where: Base-Base interactions energy: -412.788 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.002 local terms energy: -148.655131 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -552.298876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.574183 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.054 local terms energy: -143.102604 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.602 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -546.876642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.876642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.392947 (E_RNA) where: Base-Base interactions energy: -400.604 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.123 local terms energy: -146.665822 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.414 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -477.458236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.458236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.284692 (E_RNA) where: Base-Base interactions energy: -344.487 where: short stacking energy: -134.040 Base-Backbone interact. energy: -0.423 local terms energy: -138.374681 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -594.611226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.611226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.002256 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.002 local terms energy: -165.830156 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.966 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: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -598.322752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.322752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663387 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.330 local terms energy: -165.470623 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -51.612 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: 243 Temperature: 1.000000 Total energy: -591.270363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.270363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.750633 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.001 local terms energy: -163.945029 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -577.679811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200731 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.001 local terms energy: -151.160487 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -565.259676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.259676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533275 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.001 local terms energy: -148.615690 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -47.881 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -557.782355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.782355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.910760 (E_RNA) where: Base-Base interactions energy: -406.268 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.169 local terms energy: -152.438904 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -545.597763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.597763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.764625 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.005 local terms energy: -140.299076 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -47.092 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -546.853310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.853310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565104 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.416 local terms energy: -147.106115 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -537.358853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.358853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.079616 (E_RNA) where: Base-Base interactions energy: -398.224 where: short stacking energy: -144.229 Base-Backbone interact. energy: -0.026 local terms energy: -139.829071 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -473.925765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.925765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.565910 (E_RNA) where: Base-Base interactions energy: -355.093 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.008 local terms energy: -122.464995 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 3.640 (S_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: 244 Temperature: 0.900000 Total energy: -598.260742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738824 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.123 local terms energy: -164.969369 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -51.821 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: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -592.516568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.516568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755066 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.007 local terms energy: -165.495262 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -590.204667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.204667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.377268 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.240 local terms energy: -161.952438 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -588.677963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.802071 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.001 local terms energy: -157.155654 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -50.449 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: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -572.596746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.027777 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.251 local terms energy: -163.461787 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -563.578367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.909372 (E_RNA) where: Base-Base interactions energy: -411.676 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.000 local terms energy: -152.233264 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -558.254786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.592166 (E_RNA) where: Base-Base interactions energy: -412.074 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.004 local terms energy: -147.360002 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -544.110105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.110105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266744 (E_RNA) where: Base-Base interactions energy: -407.928 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.045 local terms energy: -136.293903 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -47.230 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: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -551.598763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.063474 (E_RNA) where: Base-Base interactions energy: -414.603 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.132 local terms energy: -137.328555 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -47.442 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: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -473.037752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.037752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.694514 (E_RNA) where: Base-Base interactions energy: -345.845 where: short stacking energy: -129.944 Base-Backbone interact. energy: -0.290 local terms energy: -129.559882 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -604.230758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.230758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.578211 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.148 local terms energy: -168.788277 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -587.371224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.371224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.585492 (E_RNA) where: Base-Base interactions energy: -433.001 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.000 local terms energy: -154.584458 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -584.651117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.651117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227624 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.006 local terms energy: -161.322489 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.772 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: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -579.631008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.631008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.973008 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.160 local terms energy: -160.546596 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -571.237081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.237081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957404 (E_RNA) where: Base-Base interactions energy: -418.175 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.001 local terms energy: -153.780988 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -559.311253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.311253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.086211 (E_RNA) where: Base-Base interactions energy: -397.810 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.001 local terms energy: -162.274415 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -49.344 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: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -562.784311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.784311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155780 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.001 local terms energy: -151.001002 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -551.229154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.229154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.627500 (E_RNA) where: Base-Base interactions energy: -403.709 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.007 local terms energy: -148.911333 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -531.701688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.882861 (E_RNA) where: Base-Base interactions energy: -395.015 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.054 local terms energy: -136.813678 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -469.419653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.419653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.288045 (E_RNA) where: Base-Base interactions energy: -348.296 where: short stacking energy: -126.292 Base-Backbone interact. energy: -0.239 local terms energy: -122.752777 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -35.750 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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -597.320672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.320672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.465801 (E_RNA) where: Base-Base interactions energy: -427.398 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.001 local terms energy: -170.066689 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -53.035 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -593.853247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225221 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.002 local terms energy: -167.676617 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -584.972959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.972959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.062898 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.159 local terms energy: -156.291319 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -573.638076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.638076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.870352 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.000 local terms energy: -149.706119 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -572.302541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.302541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565677 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.014 local terms energy: -155.004673 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -566.767132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.370028 (E_RNA) where: Base-Base interactions energy: -417.950 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.012 local terms energy: -149.407628 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -47.758 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -561.396613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.396613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.117508 (E_RNA) where: Base-Base interactions energy: -411.765 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.042 local terms energy: -150.394801 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -554.275809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.275809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.820605 (E_RNA) where: Base-Base interactions energy: -408.478 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.001 local terms energy: -146.342198 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -531.122953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.122953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.328992 (E_RNA) where: Base-Base interactions energy: -390.789 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.018 local terms energy: -140.899032 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -467.338922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.338922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.317394 (E_RNA) where: Base-Base interactions energy: -350.042 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.160 local terms energy: -119.115634 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -599.500786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.597622 (E_RNA) where: Base-Base interactions energy: -434.850 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.041 local terms energy: -164.893307 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -599.661068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.661068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.902344 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.009 local terms energy: -172.030035 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -575.616606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.616606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793058 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.001 local terms energy: -151.419590 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -583.731136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.731136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210031 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.001 local terms energy: -166.825472 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -572.676519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.676519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.178382 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.003 local terms energy: -157.685913 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -567.047839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.047839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.345431 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.003 local terms energy: -144.401002 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -553.671748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.671748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.053455 (E_RNA) where: Base-Base interactions energy: -405.243 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.014 local terms energy: -148.796581 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -529.565474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.565474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.150797 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.047 local terms energy: -130.362038 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -47.818 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: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -556.000465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.000465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.608447 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.588 local terms energy: -150.217605 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -484.774626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.348452 (E_RNA) where: Base-Base interactions energy: -364.137 where: short stacking energy: -134.272 Base-Backbone interact. energy: 0.980 local terms energy: -124.191873 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -598.844523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.844523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213774 (E_RNA) where: Base-Base interactions energy: -435.485 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.042 local terms energy: -163.686920 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -52.486 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: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -589.257142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.257142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.521420 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.000 local terms energy: -157.624521 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -585.988016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.988016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.257015 (E_RNA) where: Base-Base interactions energy: -429.356 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.002 local terms energy: -157.869469 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -580.766293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.088355 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.575 local terms energy: -148.810516 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -45.647 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: 248 Temperature: 1.100000 Total energy: -581.020367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.020367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.249101 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.000 local terms energy: -159.905682 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -561.648694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.648694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.023120 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.001 local terms energy: -147.482842 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.173 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: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -554.720360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.720360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.896756 (E_RNA) where: Base-Base interactions energy: -401.377 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.019 local terms energy: -153.501692 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -527.250921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.250921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463117 (E_RNA) where: Base-Base interactions energy: -387.815 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.307 local terms energy: -139.341224 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -45.995 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: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -487.021664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.021664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.942028 (E_RNA) where: Base-Base interactions energy: -360.050 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.307 local terms energy: -128.584635 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -526.538784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.538784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.761269 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.003 local terms energy: -128.470121 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -45.311 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -604.818990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.818990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.222717 (E_RNA) where: Base-Base interactions energy: -431.742 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.041 local terms energy: -173.439750 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -48.842 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: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -590.696049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884449 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.001 local terms energy: -164.771592 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -590.819762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.068074 (E_RNA) where: Base-Base interactions energy: -431.383 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.000 local terms energy: -159.684979 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -587.213268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.213268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.776445 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.002 local terms energy: -165.044308 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -567.091898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.091898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641284 (E_RNA) where: Base-Base interactions energy: -415.739 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.007 local terms energy: -151.895214 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -555.165272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.165272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.728058 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.001 local terms energy: -148.589086 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -552.259877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.259877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.749466 (E_RNA) where: Base-Base interactions energy: -408.204 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.003 local terms energy: -144.542056 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -534.491708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.491708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.023838 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.007 local terms energy: -136.575274 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -479.867655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.867655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.220039 (E_RNA) where: Base-Base interactions energy: -359.654 where: short stacking energy: -131.958 Base-Backbone interact. energy: -0.403 local terms energy: -121.163098 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -540.430182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.430182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.645380 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.005 local terms energy: -140.548759 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -46.247 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -598.624138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.624138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.898332 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.004 local terms energy: -166.576553 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -588.221752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.587680 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.001 local terms energy: -158.715581 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -583.723160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.723160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.153052 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -166.941 Base-Backbone interact. energy: 0.014 local terms energy: -160.794353 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -576.091950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.422222 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.001 local terms energy: -153.054497 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -568.058047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.058047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.401013 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.000 local terms energy: -153.983493 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -49.398 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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -545.803955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.803955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.494236 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.014 local terms energy: -142.500532 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -535.845672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.845672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.560322 (E_RNA) where: Base-Base interactions energy: -396.559 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.018 local terms energy: -140.466328 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -543.816827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.816827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.246669 (E_RNA) where: Base-Base interactions energy: -401.427 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.004 local terms energy: -142.816028 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -536.000488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.000488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.677934 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.003 local terms energy: -143.998481 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -485.425003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.425003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.297251 (E_RNA) where: Base-Base interactions energy: -363.609 where: short stacking energy: -132.614 Base-Backbone interact. energy: 0.054 local terms energy: -126.741825 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -589.118280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.118280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.859752 (E_RNA) where: Base-Base interactions energy: -435.799 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.044 local terms energy: -154.017290 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -592.030522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.030522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413005 (E_RNA) where: Base-Base interactions energy: -429.409 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.013 local terms energy: -162.990497 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -581.514965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.781541 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.580 local terms energy: -151.853258 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -51.253 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: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -572.068990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791640 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -157.476 Base-Backbone interact. energy: -0.001 local terms energy: -156.425588 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -581.621231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.621231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.840309 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -159.430 Base-Backbone interact. energy: -0.002 local terms energy: -160.294042 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.235 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: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -538.690894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.690894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.284960 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.024 local terms energy: -132.964091 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -554.569736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.569736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.922857 (E_RNA) where: Base-Base interactions energy: -411.953 where: short stacking energy: -151.130 Base-Backbone interact. energy: 2.641 local terms energy: -145.690091 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -546.152505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.152505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.374915 (E_RNA) where: Base-Base interactions energy: -398.669 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.001 local terms energy: -147.704826 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -50.376 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: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -544.828430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.828430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.850609 (E_RNA) where: Base-Base interactions energy: -401.676 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.004 local terms energy: -144.170979 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -465.014936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.014936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.212856 (E_RNA) where: Base-Base interactions energy: -343.275 where: short stacking energy: -123.697 Base-Backbone interact. energy: -0.309 local terms energy: -123.141678 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -599.746468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.746468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.962344 (E_RNA) where: Base-Base interactions energy: -433.718 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.002 local terms energy: -166.241914 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -51.096 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: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -590.094363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.140465 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.002 local terms energy: -170.349826 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -49.773 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: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -587.473706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.473706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.740865 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.001 local terms energy: -160.897889 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -47.904 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: 252 Temperature: 1.050000 Total energy: -569.666876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.261069 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.001 local terms energy: -150.365609 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -563.159734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.159734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612015 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.002 local terms energy: -142.742613 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -571.865176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.865176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.960455 (E_RNA) where: Base-Base interactions energy: -411.932 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.002 local terms energy: -160.026853 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -51.506 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: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -554.062626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.062626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.508615 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.001 local terms energy: -142.267932 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -545.893855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.893855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.500628 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -149.746 Base-Backbone interact. energy: 0.849 local terms energy: -148.621634 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.607 (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: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -477.893621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.893621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.664628 (E_RNA) where: Base-Base interactions energy: -359.125 where: short stacking energy: -134.391 Base-Backbone interact. energy: 3.349 local terms energy: -123.888717 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -527.163315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.163315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.381376 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.001 local terms energy: -131.242151 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -590.969688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.969688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496475 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.415 local terms energy: -160.227356 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.536 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: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -593.307267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.307267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447941 (E_RNA) where: Base-Base interactions energy: -433.603 where: short stacking energy: -166.057 Base-Backbone interact. energy: -0.002 local terms energy: -159.842193 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.229 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: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -581.429943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.429943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.747775 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.000 local terms energy: -169.997133 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -566.496070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.496070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848846 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.028 local terms energy: -148.057737 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -50.706 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -567.598844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.598844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.707280 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.010 local terms energy: -148.010118 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -575.131808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.131808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.483690 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.166 local terms energy: -160.182630 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.623 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: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -546.293523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.293523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.962001 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.001 local terms energy: -137.799027 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -46.646 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: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -550.403653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.403653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.782092 (E_RNA) where: Base-Base interactions energy: -396.254 where: short stacking energy: -151.589 Base-Backbone interact. energy: 1.200 local terms energy: -155.727998 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -47.298 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: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -481.223646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.223646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.151963 (E_RNA) where: Base-Base interactions energy: -368.086 where: short stacking energy: -133.444 Base-Backbone interact. energy: -0.723 local terms energy: -113.342436 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -517.385590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.385590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.906367 (E_RNA) where: Base-Base interactions energy: -385.518 where: short stacking energy: -144.548 Base-Backbone interact. energy: -0.018 local terms energy: -132.370153 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -46.457 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: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -594.151490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.350161 (E_RNA) where: Base-Base interactions energy: -425.978 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.238 local terms energy: -168.133511 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -596.385437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.704521 (E_RNA) where: Base-Base interactions energy: -432.476 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.001 local terms energy: -164.227417 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -577.657228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.657228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.915802 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.001 local terms energy: -154.519739 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -46.420 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -576.993426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.993426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.493993 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.001 local terms energy: -153.718166 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -566.898076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.898076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977618 (E_RNA) where: Base-Base interactions energy: -414.069 where: short stacking energy: -153.800 Base-Backbone interact. energy: 0.098 local terms energy: -153.006269 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -572.445357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.445357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583383 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.631 local terms energy: -153.085275 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -559.712894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.712894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.010435 (E_RNA) where: Base-Base interactions energy: -412.648 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.006 local terms energy: -147.581026 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -553.116685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.116685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720288 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.001 local terms energy: -147.062925 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -46.697 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: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -526.439061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.439061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.676807 (E_RNA) where: Base-Base interactions energy: -382.822 where: short stacking energy: -142.566 Base-Backbone interact. energy: -0.010 local terms energy: -143.844925 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -45.826 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: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -479.766104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.766104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.805664 (E_RNA) where: Base-Base interactions energy: -360.866 where: short stacking energy: -126.791 Base-Backbone interact. energy: 2.589 local terms energy: -124.528402 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -590.874436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.874436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.996913 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.009 local terms energy: -172.270540 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -594.872480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.872480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194078 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.000 local terms energy: -171.965017 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -574.054136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.054136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.898992 (E_RNA) where: Base-Base interactions energy: -418.641 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.014 local terms energy: -156.244228 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -572.912991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.422754 (E_RNA) where: Base-Base interactions energy: -422.892 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.002 local terms energy: -150.528328 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -567.040082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.040082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495016 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.017 local terms energy: -153.094377 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -560.780980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.780980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.064808 (E_RNA) where: Base-Base interactions energy: -408.652 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.005 local terms energy: -152.408061 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -51.803 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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -558.098819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.098819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296987 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.279 local terms energy: -150.178400 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -535.492595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.492595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.945637 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -146.231 Base-Backbone interact. energy: -0.001 local terms energy: -144.758285 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -554.965327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.965327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372725 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -146.397 Base-Backbone interact. energy: -0.004 local terms energy: -161.318803 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -469.345389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.345389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362240 (E_RNA) where: Base-Base interactions energy: -350.492 where: short stacking energy: -115.485 Base-Backbone interact. energy: 0.041 local terms energy: -119.911046 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -35.665 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: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -592.038771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.038771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.487001 (E_RNA) where: Base-Base interactions energy: -423.728 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.236 local terms energy: -168.522329 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -581.531755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.531755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.814853 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.003 local terms energy: -160.673314 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -48.666 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: 256 Temperature: 1.000000 Total energy: -576.230999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.230999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.573735 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.001 local terms energy: -156.870533 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -47.083 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -570.981870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.981870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993863 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -159.379 Base-Backbone interact. energy: -0.179 local terms energy: -156.126769 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -572.988552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.988552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.436439 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.002 local terms energy: -156.628254 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -551.665189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.665189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.878094 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -151.618 Base-Backbone interact. energy: -0.003 local terms energy: -153.452907 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -547.279055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.279055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.936093 (E_RNA) where: Base-Base interactions energy: -398.085 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.008 local terms energy: -149.842359 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.333 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: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -555.206361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.206361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.615398 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.005 local terms energy: -144.575797 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -543.823303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.823303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303743 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -148.441 Base-Backbone interact. energy: -0.006 local terms energy: -143.833891 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.243 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -485.047274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.047274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.241323 (E_RNA) where: Base-Base interactions energy: -362.969 where: short stacking energy: -129.860 Base-Backbone interact. energy: -0.898 local terms energy: -125.374871 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -593.465988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.465988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.934195 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -164.823 Base-Backbone interact. energy: 3.488 local terms energy: -161.301310 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -592.121512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.121512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.745684 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.394 local terms energy: -165.974030 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -587.410264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.410264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.671365 (E_RNA) where: Base-Base interactions energy: -434.790 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.001 local terms energy: -152.879828 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -581.470171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.923658 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.003 local terms energy: -159.601344 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -50.703 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -569.969336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.969336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.393149 (E_RNA) where: Base-Base interactions energy: -416.575 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.000 local terms energy: -153.817595 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -549.195858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.195858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.405026 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.006 local terms energy: -145.743851 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -47.102 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -561.838389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.838389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.021664 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.003 local terms energy: -158.579243 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -559.581203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.581203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.529635 (E_RNA) where: Base-Base interactions energy: -408.762 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.240 local terms energy: -151.527371 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -534.717764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.717764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.094040 (E_RNA) where: Base-Base interactions energy: -412.365 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.295 local terms energy: -123.463017 where: bonds (distance) C4'-P energy: -4.892 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -465.273234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.273234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.562530 (E_RNA) where: Base-Base interactions energy: -356.135 where: short stacking energy: -133.059 Base-Backbone interact. energy: -0.966 local terms energy: -112.462080 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 4.289 (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: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -594.608998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.608998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.836506 (E_RNA) where: Base-Base interactions energy: -437.578 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.575 local terms energy: -156.683701 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -603.452374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.452374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.581175 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -168.480 Base-Backbone interact. energy: 0.224 local terms energy: -172.810360 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -584.708931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.037463 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.291 local terms energy: -149.423891 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -48.388 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: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -585.854446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.854446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.004574 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -165.532 Base-Backbone interact. energy: -0.001 local terms energy: -156.814417 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.013 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -565.313527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.313527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.445687 (E_RNA) where: Base-Base interactions energy: -409.638 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.155 local terms energy: -155.652186 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.357 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: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -565.859639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.859639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291736 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.001 local terms energy: -157.783785 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -560.387413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.387413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068670 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.014 local terms energy: -149.754769 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -545.625568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.625568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.181606 (E_RNA) where: Base-Base interactions energy: -402.481 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.294 local terms energy: -143.405883 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -532.190900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.190900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.927626 (E_RNA) where: Base-Base interactions energy: -403.114 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.126 local terms energy: -132.196700 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -464.756970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.756970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.452838 (E_RNA) where: Base-Base interactions energy: -346.665 where: short stacking energy: -123.628 Base-Backbone interact. energy: -1.319 local terms energy: -119.469100 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -592.663139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.663139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.901803 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.001 local terms energy: -163.058223 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -595.920023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.920023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.979262 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -165.831 Base-Backbone interact. energy: 0.481 local terms energy: -162.081840 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -48.774 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: 259 Temperature: 1.000000 Total energy: -572.728634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.728634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.966435 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.212 local terms energy: -151.467712 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -47.110 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -586.187038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.187038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304087 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.002 local terms energy: -159.417413 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -49.631 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: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -563.763613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.763613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.324038 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.232 local terms energy: -150.882117 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -568.403720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.158996 (E_RNA) where: Base-Base interactions energy: -427.254 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.020 local terms energy: -141.885206 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -48.807 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -551.649160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.649160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.094982 (E_RNA) where: Base-Base interactions energy: -400.402 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.001 local terms energy: -151.692312 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -543.143763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.343078 (E_RNA) where: Base-Base interactions energy: -398.207 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.010 local terms energy: -145.513653 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -549.562438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.562438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.774002 (E_RNA) where: Base-Base interactions energy: -391.421 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.007 local terms energy: -159.346347 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -465.379917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.379917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.661757 (E_RNA) where: Base-Base interactions energy: -339.487 where: short stacking energy: -125.117 Base-Backbone interact. energy: 0.582 local terms energy: -130.757096 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -593.834378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.834378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000007 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.000 local terms energy: -167.993399 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -47.498 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: 260 Temperature: 0.950000 Total energy: -590.957833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.957833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298824 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.002 local terms energy: -163.873578 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -51.552 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -572.271639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.271639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.007444 (E_RNA) where: Base-Base interactions energy: -423.902 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.001 local terms energy: -149.104542 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -45.967 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -574.438593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.438593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.680672 (E_RNA) where: Base-Base interactions energy: -426.955 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.001 local terms energy: -147.724859 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.470 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: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -564.160228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.160228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377471 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.002 local terms energy: -149.632217 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -559.696070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.696070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294135 (E_RNA) where: Base-Base interactions energy: -410.722 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.003 local terms energy: -149.568716 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -50.133 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: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -551.586379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.586379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930410 (E_RNA) where: Base-Base interactions energy: -413.502 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.009 local terms energy: -138.721911 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -544.091794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.091794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.546279 (E_RNA) where: Base-Base interactions energy: -402.242 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.007 local terms energy: -142.297667 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -550.577670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.577670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.821015 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.001 local terms energy: -146.775098 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -46.960 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: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -490.804729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.804729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.932297 (E_RNA) where: Base-Base interactions energy: -370.304 where: short stacking energy: -134.723 Base-Backbone interact. energy: -0.849 local terms energy: -122.779485 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -39.030 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -597.623674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.623674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.947752 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.156 local terms energy: -163.270386 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -583.205318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.205318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542967 (E_RNA) where: Base-Base interactions energy: -424.707 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.002 local terms energy: -158.834226 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.600 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -583.447468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.447468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.740949 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.411 local terms energy: -161.598933 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -50.638 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -579.700000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.884869 (E_RNA) where: Base-Base interactions energy: -430.049 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.002 local terms energy: -149.833321 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -566.677313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.677313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.048630 (E_RNA) where: Base-Base interactions energy: -419.258 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.002 local terms energy: -147.788174 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -555.650817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.650817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.835042 (E_RNA) where: Base-Base interactions energy: -407.773 where: short stacking energy: -154.436 Base-Backbone interact. energy: 2.109 local terms energy: -150.644220 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -559.300421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.300421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169324 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.002 local terms energy: -143.976000 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -554.912327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.912327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.094669 (E_RNA) where: Base-Base interactions energy: -405.095 where: short stacking energy: -155.185 Base-Backbone interact. energy: 1.713 local terms energy: -151.713119 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -50.604 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: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -545.541833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.541833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.234219 (E_RNA) where: Base-Base interactions energy: -422.350 where: short stacking energy: -165.280 Base-Backbone interact. energy: 0.696 local terms energy: -124.580794 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -46.175 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -490.481564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.481564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.896453 (E_RNA) where: Base-Base interactions energy: -371.485 where: short stacking energy: -137.668 Base-Backbone interact. energy: 0.271 local terms energy: -120.682522 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -594.247454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.247454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.456760 (E_RNA) where: Base-Base interactions energy: -431.308 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.000 local terms energy: -163.148146 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -50.379 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: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -590.894036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.894036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.199062 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.000 local terms energy: -159.838060 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -593.970685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.069767 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -163.424 Base-Backbone interact. energy: -0.001 local terms energy: -159.345965 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.285 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -573.643571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.643571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.730310 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.042 local terms energy: -145.581879 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -52.697 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -570.402443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.402443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.562288 (E_RNA) where: Base-Base interactions energy: -412.352 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.001 local terms energy: -159.209194 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.283 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: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -563.203663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.203663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.724421 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.001 local terms energy: -157.960370 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -556.228737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.228737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.619083 (E_RNA) where: Base-Base interactions energy: -413.231 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.003 local terms energy: -143.385130 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -48.337 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: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -551.580871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.580871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871526 (E_RNA) where: Base-Base interactions energy: -399.015 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.001 local terms energy: -153.064100 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -548.087623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.087623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275608 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.030 local terms energy: -139.841959 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -50.367 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -463.686189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.686189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.801548 (E_RNA) where: Base-Base interactions energy: -347.298 where: short stacking energy: -122.881 Base-Backbone interact. energy: 0.683 local terms energy: -120.186435 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -38.179 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -586.517959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.517959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.823145 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.043 local terms energy: -163.072161 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -582.288205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.288205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.553588 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.013 local terms energy: -160.269393 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -50.521 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -582.515629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.515629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.866251 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.001 local terms energy: -156.849582 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.558 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: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -579.517547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916200 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.086 local terms energy: -164.341561 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -563.320433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.799125 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -157.042 Base-Backbone interact. energy: -0.001 local terms energy: -151.222320 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -551.970844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.970844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.313066 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.021 local terms energy: -151.033840 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -564.661654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174215 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.005 local terms energy: -143.387573 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -549.135277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.135277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.475077 (E_RNA) where: Base-Base interactions energy: -402.128 where: short stacking energy: -144.373 Base-Backbone interact. energy: -0.003 local terms energy: -147.642632 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -542.565755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.565755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.811441 (E_RNA) where: Base-Base interactions energy: -408.425 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.002 local terms energy: -134.384125 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -48.166 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: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -448.649771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.649771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.767428 (E_RNA) where: Base-Base interactions energy: -347.951 where: short stacking energy: -123.778 Base-Backbone interact. energy: 0.887 local terms energy: -109.702566 where: bonds (distance) C4'-P energy: -10.110 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 8.118 (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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -595.823512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.823512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.098099 (E_RNA) where: Base-Base interactions energy: -432.982 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.001 local terms energy: -163.114579 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -49.085 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: 264 Temperature: 0.950000 Total energy: -583.193252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.193252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781496 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.004 local terms energy: -158.254224 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -51.061 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: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -594.148706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.148706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.315662 (E_RNA) where: Base-Base interactions energy: -434.926 where: short stacking energy: -169.028 Base-Backbone interact. energy: -0.001 local terms energy: -159.388918 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -570.327863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.327863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.488339 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.005 local terms energy: -143.450756 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -49.547 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -556.679337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.679337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.813994 (E_RNA) where: Base-Base interactions energy: -409.671 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.001 local terms energy: -147.141411 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.087 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -560.519465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.519465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.742320 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.000 local terms energy: -145.895625 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -47.708 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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -551.002055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.002055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.289056 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.008 local terms energy: -143.825289 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.889 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -560.094143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.094143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.614762 (E_RNA) where: Base-Base interactions energy: -410.016 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.001 local terms energy: -150.597599 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -537.771794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.771794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.040168 (E_RNA) where: Base-Base interactions energy: -405.859 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.002 local terms energy: -132.179021 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -48.073 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: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -428.807993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.807993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.172438 (E_RNA) where: Base-Base interactions energy: -323.735 where: short stacking energy: -110.223 Base-Backbone interact. energy: 2.793 local terms energy: -110.231337 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -597.863062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.863062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361597 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.133 local terms energy: -168.165462 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -52.078 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -594.390996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.390996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.450654 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.292 local terms energy: -157.673367 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.906 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: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -582.645450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.645450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820332 (E_RNA) where: Base-Base interactions energy: -421.817 where: short stacking energy: -166.260 Base-Backbone interact. energy: -0.281 local terms energy: -160.721390 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -570.616164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.616164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.948969 (E_RNA) where: Base-Base interactions energy: -416.908 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.005 local terms energy: -154.036695 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.322 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -570.905071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.052278 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.027 local terms energy: -156.473380 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -562.564388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.564388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238323 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.367 local terms energy: -142.588208 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -555.637564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.637564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.732867 (E_RNA) where: Base-Base interactions energy: -412.410 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.007 local terms energy: -143.315706 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -50.075 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: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -556.647611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.970043 (E_RNA) where: Base-Base interactions energy: -404.382 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.143 local terms energy: -152.445083 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -51.423 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -560.227848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.227848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.503575 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.048 local terms energy: -142.565533 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -420.387083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.387083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.533651 (E_RNA) where: Base-Base interactions energy: -324.200 where: short stacking energy: -109.554 Base-Backbone interact. energy: -0.487 local terms energy: -101.951803 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -588.665168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.665168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.161896 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.001 local terms energy: -161.918275 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -48.775 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: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -590.821690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.019469 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.042 local terms energy: -161.008929 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -585.400005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.400005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756987 (E_RNA) where: Base-Base interactions energy: -429.473 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.280 local terms energy: -156.003504 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -579.716119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.716119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.942305 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.001 local terms energy: -154.149744 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -568.831739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.271792 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.004 local terms energy: -165.067935 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -564.578644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.578644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109221 (E_RNA) where: Base-Base interactions energy: -409.221 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.002 local terms energy: -155.885883 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -551.247026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.247026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.811415 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.006 local terms energy: -145.926643 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -47.985 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: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -552.713929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.713929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560455 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.007 local terms energy: -149.466004 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.160 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: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -543.493157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.493157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.679897 (E_RNA) where: Base-Base interactions energy: -402.158 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.006 local terms energy: -142.515680 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -51.193 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -413.209355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.209355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.365485 (E_RNA) where: Base-Base interactions energy: -302.829 where: short stacking energy: -106.403 Base-Backbone interact. energy: -0.869 local terms energy: -112.666655 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -587.847903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.847903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.290714 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.001 local terms energy: -157.425662 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -583.419107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.149160 (E_RNA) where: Base-Base interactions energy: -423.524 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.045 local terms energy: -160.579341 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -47.192 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: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -588.069809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373489 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.000 local terms energy: -161.785477 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -50.583 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: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -576.461321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.461321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.795104 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -159.433 Base-Backbone interact. energy: 1.417 local terms energy: -161.206639 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -567.541535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129071 (E_RNA) where: Base-Base interactions energy: -409.633 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.002 local terms energy: -160.107589 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -568.763860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.178364 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.013 local terms energy: -157.303159 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -551.166690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.166690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.344543 (E_RNA) where: Base-Base interactions energy: -409.221 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.002 local terms energy: -142.121890 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -545.141819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.141819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.949898 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.085 local terms energy: -141.881602 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -533.128453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.128453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.097053 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.023 local terms energy: -140.929714 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.654 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: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -407.665890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.665890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.154366 (E_RNA) where: Base-Base interactions energy: -307.453 where: short stacking energy: -116.666 Base-Backbone interact. energy: 1.771 local terms energy: -109.551774 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -591.677703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.677703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873072 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.027 local terms energy: -157.653337 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -46.671 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -591.803114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180872 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.003 local terms energy: -158.387834 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -591.872877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.872877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959573 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -167.739 Base-Backbone interact. energy: 0.248 local terms energy: -163.256499 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -573.477361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.477361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719759 (E_RNA) where: Base-Base interactions energy: -417.115 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.169 local terms energy: -157.874410 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -564.683674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.683674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.081759 (E_RNA) where: Base-Base interactions energy: -409.401 where: short stacking energy: -153.913 Base-Backbone interact. energy: -0.043 local terms energy: -155.637240 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -50.662 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -570.758250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.758250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.036829 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -158.392 Base-Backbone interact. energy: 2.577 local terms energy: -148.191226 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -554.794445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.794445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.010721 (E_RNA) where: Base-Base interactions energy: -408.584 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.042 local terms energy: -146.384813 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -551.259084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.259084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.807715 (E_RNA) where: Base-Base interactions energy: -407.720 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.004 local terms energy: -144.083639 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -560.739564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.739564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.199741 (E_RNA) where: Base-Base interactions energy: -427.226 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.003 local terms energy: -133.970682 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -397.739969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.739969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.846128 (E_RNA) where: Base-Base interactions energy: -302.176 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.322 local terms energy: -101.617340 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -589.002838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.002838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.216174 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.001 local terms energy: -163.903388 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -50.038 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: 269 Temperature: 0.950000 Total energy: -588.616809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.548767 (E_RNA) where: Base-Base interactions energy: -429.560 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.004 local terms energy: -159.984571 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -51.760 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: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -587.147046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.147046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346494 (E_RNA) where: Base-Base interactions energy: -426.931 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.003 local terms energy: -160.412384 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -49.285 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -578.200549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.663756 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.001 local terms energy: -160.828563 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -50.219 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: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -568.233189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.233189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781964 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -162.362 Base-Backbone interact. energy: 0.731 local terms energy: -151.431995 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -569.919598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.919598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.260768 (E_RNA) where: Base-Base interactions energy: -414.281 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.002 local terms energy: -155.977986 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -553.518782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.518782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102201 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.239 local terms energy: -148.750700 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -45.734 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -557.340019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.340019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.885051 (E_RNA) where: Base-Base interactions energy: -401.811 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.046 local terms energy: -156.028706 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -539.890217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.890217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.179204 (E_RNA) where: Base-Base interactions energy: -397.535 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.011 local terms energy: -142.633402 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -381.867334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.867334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.554024 (E_RNA) where: Base-Base interactions energy: -292.429 where: short stacking energy: -95.960 Base-Backbone interact. energy: 4.625 local terms energy: -100.610874 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -599.802918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.981172 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.165 local terms energy: -162.906896 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -598.385387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.557673 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.009 local terms energy: -168.383020 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -51.858 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: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -585.526425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.526425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255148 (E_RNA) where: Base-Base interactions energy: -423.903 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.000 local terms energy: -162.351374 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -577.209661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.209661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.424927 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.002 local terms energy: -158.569949 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -569.378491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.378491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.770679 (E_RNA) where: Base-Base interactions energy: -420.053 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.005 local terms energy: -149.713140 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -49.428 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: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -560.025270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.655087 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.006 local terms energy: -156.277794 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -552.507041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.507041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.866674 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.240 local terms energy: -143.349069 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -552.722176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.722176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.509766 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -161.543 Base-Backbone interact. energy: 0.926 local terms energy: -143.065624 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -49.339 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: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -540.785699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.785699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.565530 (E_RNA) where: Base-Base interactions energy: -394.031 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.323 local terms energy: -147.211464 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -405.139279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.139279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.808655 (E_RNA) where: Base-Base interactions energy: -302.789 where: short stacking energy: -100.867 Base-Backbone interact. energy: 5.166 local terms energy: -113.395948 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -594.808520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.808520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.030355 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.052 local terms energy: -163.842600 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -588.522890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.917246 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.002 local terms energy: -165.603666 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.242 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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -580.773678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958903 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.006 local terms energy: -153.145590 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -582.542988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.542988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703482 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.028 local terms energy: -153.692719 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -567.778547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.778547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.080541 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.183 local terms energy: -155.538242 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -558.425626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.762799 (E_RNA) where: Base-Base interactions energy: -406.281 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.006 local terms energy: -152.993581 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -566.532552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.532552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.922060 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.001 local terms energy: -151.254258 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -541.391913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.391913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.973107 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.019 local terms energy: -140.175447 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -541.742915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.742915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.126162 (E_RNA) where: Base-Base interactions energy: -394.443 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.008 local terms energy: -147.674383 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -49.620 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -426.268069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.268069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.863509 (E_RNA) where: Base-Base interactions energy: -314.453 where: short stacking energy: -105.477 Base-Backbone interact. energy: -1.133 local terms energy: -115.226198 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -595.957704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.332784 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.001 local terms energy: -164.293443 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.212 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: 272 Temperature: 0.950000 Total energy: -596.383128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.383128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659663 (E_RNA) where: Base-Base interactions energy: -429.160 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.001 local terms energy: -167.498973 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -583.031309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.031309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317784 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.281 local terms energy: -152.408392 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -575.690189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.690189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.980676 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.219 local terms energy: -153.539966 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -564.967210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.967210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793291 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.593 local terms energy: -152.809338 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -565.467720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.701622 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.003 local terms energy: -143.054305 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -47.790 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: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -571.499489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.579566 (E_RNA) where: Base-Base interactions energy: -421.105 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.002 local terms energy: -150.500505 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -560.555639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.555639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224579 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -160.534 Base-Backbone interact. energy: 0.420 local terms energy: -149.238882 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -49.791 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -550.101147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.101147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.886772 (E_RNA) where: Base-Base interactions energy: -404.770 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.002 local terms energy: -146.114864 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -420.220244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.220244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.066299 (E_RNA) where: Base-Base interactions energy: -313.975 where: short stacking energy: -118.962 Base-Backbone interact. energy: 0.542 local terms energy: -122.632593 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 15.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -599.368125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.368125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660532 (E_RNA) where: Base-Base interactions energy: -432.276 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.289 local terms energy: -167.095134 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -603.282602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.377324 (E_RNA) where: Base-Base interactions energy: -438.817 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.047 local terms energy: -164.850796 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -578.319348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.319348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.624808 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.003 local terms energy: -154.799020 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -585.941302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.941302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.141822 (E_RNA) where: Base-Base interactions energy: -424.152 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.000 local terms energy: -161.989948 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -51.011 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: 273 Temperature: 1.100000 Total energy: -563.962301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.962301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.492594 (E_RNA) where: Base-Base interactions energy: -412.473 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.021 local terms energy: -152.186915 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.530 (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: 273 Temperature: 1.150000 Total energy: -562.286529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.286529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.025462 (E_RNA) where: Base-Base interactions energy: -410.278 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.001 local terms energy: -152.745799 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -556.153228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.153228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.314613 (E_RNA) where: Base-Base interactions energy: -414.603 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.123 local terms energy: -141.623382 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -545.165939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.165939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.582985 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.002 local terms energy: -143.132764 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -50.306 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: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -539.462813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.462813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.246303 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.025 local terms energy: -148.229353 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.905 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -428.877415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.877415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.983036 (E_RNA) where: Base-Base interactions energy: -320.808 where: short stacking energy: -108.147 Base-Backbone interact. energy: -0.801 local terms energy: -111.373966 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -599.439464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.439464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.923650 (E_RNA) where: Base-Base interactions energy: -430.482 where: short stacking energy: -164.585 Base-Backbone interact. energy: 0.567 local terms energy: -170.008009 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -594.312539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.312539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470338 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.330 local terms energy: -171.391072 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.535 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: 274 Temperature: 1.000000 Total energy: -584.797765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.797765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.033771 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.046 local terms energy: -153.123057 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -47.754 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: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -570.714266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.714266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.019839 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.003 local terms energy: -153.426254 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -569.606444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.606444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.801885 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.000 local terms energy: -153.862279 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -560.000560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.000560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.297783 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.005 local terms energy: -149.293725 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -558.402869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.402869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766020 (E_RNA) where: Base-Base interactions energy: -408.176 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.031 local terms energy: -150.559224 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -47.364 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: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -538.529850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.529850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.930226 (E_RNA) where: Base-Base interactions energy: -404.721 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.016 local terms energy: -135.114803 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.400 (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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -536.577904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.577904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.055992 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -151.210 Base-Backbone interact. energy: 0.268 local terms energy: -144.032684 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -47.654 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: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -435.231629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.231629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.808773 (E_RNA) where: Base-Base interactions energy: -315.159 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.148 local terms energy: -125.501616 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -594.863881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.863881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.234321 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.000 local terms energy: -168.991657 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -590.220673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.220673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.536626 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.008 local terms energy: -167.019990 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -580.701276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.701276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.016257 (E_RNA) where: Base-Base interactions energy: -412.966 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.002 local terms energy: -168.048303 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -575.770374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.770374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.946326 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.005 local terms energy: -156.790249 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -567.383023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.383023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.841330 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.001 local terms energy: -160.793906 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -559.964994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.964994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.126982 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.003 local terms energy: -156.144758 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -557.212001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.265764 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.006 local terms energy: -150.439530 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -48.011 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: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -545.582196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.582196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322336 (E_RNA) where: Base-Base interactions energy: -391.610 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.474 local terms energy: -154.239028 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -532.756460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.756460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.382155 (E_RNA) where: Base-Base interactions energy: -395.908 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.516 local terms energy: -137.541149 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -462.718131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.718131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.172687 (E_RNA) where: Base-Base interactions energy: -333.843 where: short stacking energy: -121.737 Base-Backbone interact. energy: -0.590 local terms energy: -132.740360 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -597.231711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.231711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364361 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.000 local terms energy: -166.573279 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -51.365 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: 276 Temperature: 0.950000 Total energy: -587.421000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.554630 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.001 local terms energy: -162.879267 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -587.154325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.154325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.442292 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.019 local terms energy: -162.160592 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -571.870015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.870015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.215811 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.280 local terms energy: -154.490831 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -566.018818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.652293 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.014 local terms energy: -147.017048 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -49.463 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -563.949072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.949072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.320969 (E_RNA) where: Base-Base interactions energy: -412.836 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.003 local terms energy: -151.481930 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -47.945 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: 276 Temperature: 1.200000 Total energy: -541.455430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.455430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.057257 (E_RNA) where: Base-Base interactions energy: -397.543 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.025 local terms energy: -144.489764 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -47.854 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -530.889306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.889306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.947387 (E_RNA) where: Base-Base interactions energy: -404.995 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.001 local terms energy: -127.166880 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -10.865 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -530.175760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.175760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.682600 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.260 local terms energy: -133.247850 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -435.919551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.919551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.389532 (E_RNA) where: Base-Base interactions energy: -322.852 where: short stacking energy: -117.489 Base-Backbone interact. energy: -1.583 local terms energy: -118.954297 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 7.470 (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: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -598.337989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.658697 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -167.851 Base-Backbone interact. energy: 0.669 local terms energy: -166.099642 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.575 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -593.356917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.356917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.520539 (E_RNA) where: Base-Base interactions energy: -431.165 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.002 local terms energy: -162.352984 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -587.584877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.584877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.740440 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.007 local terms energy: -163.952800 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -580.380428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.380428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.585795 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.002 local terms energy: -161.805044 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -571.180539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.180539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.998179 (E_RNA) where: Base-Base interactions energy: -415.503 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.574 local terms energy: -155.921082 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -49.670 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: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -570.282090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.282090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.569029 (E_RNA) where: Base-Base interactions energy: -409.683 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.002 local terms energy: -161.464358 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -547.951786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.951786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.481945 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.016 local terms energy: -140.688449 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -547.170663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.255297 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -156.134 Base-Backbone interact. energy: 2.341 local terms energy: -139.977075 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -556.524606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.524606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.669458 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.041 local terms energy: -140.203401 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -49.653 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -454.850047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.850047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.321340 (E_RNA) where: Base-Base interactions energy: -333.742 where: short stacking energy: -127.827 Base-Backbone interact. energy: 2.253 local terms energy: -128.831664 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 5.471 (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: 278 Temperature: 0.900000 Total energy: -600.174326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.174326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.373611 (E_RNA) where: Base-Base interactions energy: -436.160 where: short stacking energy: -160.539 Base-Backbone interact. energy: 0.837 local terms energy: -165.050139 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -51.089 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: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -596.157233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.157233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.338433 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -168.341 Base-Backbone interact. energy: -0.158 local terms energy: -163.020421 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -585.613987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.613987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967106 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.289 local terms energy: -165.246352 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -578.410113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.410113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.607909 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.001 local terms energy: -152.898269 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.212 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -563.621093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.621093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.202454 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.214 local terms energy: -154.093702 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -49.281 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: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -555.145090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.145090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605839 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.001 local terms energy: -145.282988 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -554.021710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.021710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.164308 (E_RNA) where: Base-Base interactions energy: -420.382 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.009 local terms energy: -133.773038 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -549.691981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.691981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.054873 (E_RNA) where: Base-Base interactions energy: -407.350 where: short stacking energy: -153.987 Base-Backbone interact. energy: 0.216 local terms energy: -142.920897 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -47.942 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -546.452211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.452211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.875735 (E_RNA) where: Base-Base interactions energy: -398.710 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.005 local terms energy: -148.375835 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -478.178960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.178960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.575992 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -127.107 Base-Backbone interact. energy: -0.137 local terms energy: -126.855567 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -597.490959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.490959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.756279 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.005 local terms energy: -161.191403 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -50.781 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -592.627980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.627980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.110245 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.001 local terms energy: -159.945059 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -583.322116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.322116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.550407 (E_RNA) where: Base-Base interactions energy: -420.856 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.577 local terms energy: -162.118117 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -574.245633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.295973 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -156.864 Base-Backbone interact. energy: -0.004 local terms energy: -156.529099 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -569.810432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.810432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324195 (E_RNA) where: Base-Base interactions energy: -414.672 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.001 local terms energy: -155.651210 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.675 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -551.086047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.086047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.778315 (E_RNA) where: Base-Base interactions energy: -398.129 where: short stacking energy: -151.821 Base-Backbone interact. energy: -0.043 local terms energy: -153.606438 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -552.474957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.474957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.780155 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.009 local terms energy: -138.059376 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -550.265893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.265893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.732475 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -156.791 Base-Backbone interact. energy: 0.039 local terms energy: -139.507706 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -534.897417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.897417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.217046 (E_RNA) where: Base-Base interactions energy: -401.419 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.003 local terms energy: -133.795822 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -47.889 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: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -479.114313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.114313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.562231 (E_RNA) where: Base-Base interactions energy: -353.112 where: short stacking energy: -126.741 Base-Backbone interact. energy: -0.275 local terms energy: -127.175633 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -34.938 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: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -592.116916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.116916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.495235 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.001 local terms energy: -157.861747 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -51.177 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -587.248967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423643 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.291 local terms energy: -152.116785 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -51.700 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: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -582.153465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631797 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.005 local terms energy: -161.067134 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -51.227 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: 280 Temperature: 1.050000 Total energy: -574.497528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983490 (E_RNA) where: Base-Base interactions energy: -415.950 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.007 local terms energy: -159.834571 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -573.646533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.136634 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.001 local terms energy: -154.256531 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -549.656557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.656557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.942944 (E_RNA) where: Base-Base interactions energy: -402.474 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.001 local terms energy: -147.467140 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -554.290709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.644990 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.012 local terms energy: -156.904594 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -539.986311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.986311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841898 (E_RNA) where: Base-Base interactions energy: -401.067 where: short stacking energy: -146.301 Base-Backbone interact. energy: 0.327 local terms energy: -140.321892 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -538.822293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.822293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.133993 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.066 local terms energy: -139.488409 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -47.387 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: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -475.297329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.297329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.803571 (E_RNA) where: Base-Base interactions energy: -361.993 where: short stacking energy: -118.315 Base-Backbone interact. energy: 3.325 local terms energy: -118.135240 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -602.238769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.238769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389908 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.001 local terms energy: -165.561404 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -587.390720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.667716 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.002 local terms energy: -153.622325 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -50.146 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -583.506218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.506218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723106 (E_RNA) where: Base-Base interactions energy: -430.085 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.004 local terms energy: -153.634785 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.911 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -577.514895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.747152 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.005 local terms energy: -159.402624 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -568.370982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.370982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591296 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.128 local terms energy: -156.168367 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -553.972033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.972033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.569508 (E_RNA) where: Base-Base interactions energy: -410.521 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.027 local terms energy: -144.331822 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -550.425998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.425998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.562319 (E_RNA) where: Base-Base interactions energy: -406.530 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.001 local terms energy: -144.031327 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -544.114775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.114775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.527847 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.003 local terms energy: -146.824452 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -46.135 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -525.282915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.282915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.962754 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -143.926 Base-Backbone interact. energy: -0.008 local terms energy: -129.513190 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -463.568803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.568803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.305664 (E_RNA) where: Base-Base interactions energy: -355.773 where: short stacking energy: -124.759 Base-Backbone interact. energy: -0.309 local terms energy: -108.223264 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -595.223720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.223720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.541942 (E_RNA) where: Base-Base interactions energy: -430.502 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.002 local terms energy: -165.093245 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -584.248048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.248048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.439446 (E_RNA) where: Base-Base interactions energy: -421.516 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.134 local terms energy: -162.789926 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -577.446868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.446868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580211 (E_RNA) where: Base-Base interactions energy: -419.365 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.393 local terms energy: -158.435508 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -587.651723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.651723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.167602 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.290 local terms energy: -161.650315 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -566.895603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.895603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959830 (E_RNA) where: Base-Base interactions energy: -409.327 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.004 local terms energy: -158.628941 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -559.421424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.421424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.764633 (E_RNA) where: Base-Base interactions energy: -404.995 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.207 local terms energy: -156.512870 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -568.362126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.362126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.634417 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.043 local terms energy: -149.637680 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.020 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -532.874744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.874744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.111789 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.287 local terms energy: -135.113978 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -552.207118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.207118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.627222 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.418 local terms energy: -149.071559 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -458.238792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.238792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.094868 (E_RNA) where: Base-Base interactions energy: -341.652 where: short stacking energy: -130.301 Base-Backbone interact. energy: -0.221 local terms energy: -118.221750 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -597.352556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.473520 (E_RNA) where: Base-Base interactions energy: -443.256 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.000 local terms energy: -154.217245 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -596.778540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.778540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.852152 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.005 local terms energy: -162.672338 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -575.616143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.616143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243119 (E_RNA) where: Base-Base interactions energy: -422.315 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.290 local terms energy: -153.638179 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -581.594737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.594737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.908957 (E_RNA) where: Base-Base interactions energy: -427.333 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.003 local terms energy: -154.573097 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -558.953622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.953622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.331252 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.006 local terms energy: -148.228738 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -560.184779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.373910 (E_RNA) where: Base-Base interactions energy: -409.373 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.000 local terms energy: -151.528412 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -548.836516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.836516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.459423 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.001 local terms energy: -144.828267 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -48.194 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: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -547.221822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.221822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.150894 (E_RNA) where: Base-Base interactions energy: -391.190 where: short stacking energy: -142.177 Base-Backbone interact. energy: -0.014 local terms energy: -159.280894 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -517.712564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.712564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.040398 (E_RNA) where: Base-Base interactions energy: -379.429 where: short stacking energy: -143.674 Base-Backbone interact. energy: -0.074 local terms energy: -139.536899 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -472.908353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.908353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.926422 (E_RNA) where: Base-Base interactions energy: -345.263 where: short stacking energy: -122.862 Base-Backbone interact. energy: 0.085 local terms energy: -131.748483 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -599.000943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.000943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131435 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.123 local terms energy: -166.939069 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -49.265 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: 284 Temperature: 0.950000 Total energy: -587.805540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.805540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.932929 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.002 local terms energy: -151.589570 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -50.853 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: 284 Temperature: 1.000000 Total energy: -587.243034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.243034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.601896 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.001 local terms energy: -148.911034 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -50.832 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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -575.499254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.499254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.825513 (E_RNA) where: Base-Base interactions energy: -426.642 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.239 local terms energy: -150.025583 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -557.180462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.180462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.370135 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.001 local terms energy: -137.584533 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.190 (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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -558.184549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.184549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.503739 (E_RNA) where: Base-Base interactions energy: -409.468 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.131 local terms energy: -148.904931 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -46.566 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: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -552.932822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.932822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.411291 (E_RNA) where: Base-Base interactions energy: -408.842 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.002 local terms energy: -145.180836 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -541.750274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.750274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.294045 (E_RNA) where: Base-Base interactions energy: -396.514 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.001 local terms energy: -145.778853 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -47.797 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: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -542.124945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.124945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.300967 (E_RNA) where: Base-Base interactions energy: -394.439 where: short stacking energy: -144.033 Base-Backbone interact. energy: -0.158 local terms energy: -153.081360 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -466.552056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.552056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.225495 (E_RNA) where: Base-Base interactions energy: -346.934 where: short stacking energy: -123.372 Base-Backbone interact. energy: 0.683 local terms energy: -120.974703 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -34.203 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: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -591.076466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.076466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.410777 (E_RNA) where: Base-Base interactions energy: -431.071 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.004 local terms energy: -160.335881 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -50.232 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: 285 Temperature: 0.950000 Total energy: -586.897449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.897449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.276974 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.002 local terms energy: -160.788058 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -48.204 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: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -591.072179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.236811 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.041 local terms energy: -169.651778 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -567.979230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.979230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367137 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.157 local terms energy: -152.539498 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -48.644 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -574.768682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.768682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.023569 (E_RNA) where: Base-Base interactions energy: -413.843 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.001 local terms energy: -161.178993 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -50.483 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: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -576.199455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.199455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454767 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.035 local terms energy: -163.721231 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -550.066687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.066687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.442568 (E_RNA) where: Base-Base interactions energy: -418.842 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.026 local terms energy: -131.574543 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -47.865 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: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -543.315996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.315996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445169 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.004 local terms energy: -133.937013 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -542.498469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.498469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.265101 (E_RNA) where: Base-Base interactions energy: -402.022 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.005 local terms energy: -141.238126 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.011 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: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -476.318412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.318412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.563839 (E_RNA) where: Base-Base interactions energy: -351.482 where: short stacking energy: -133.711 Base-Backbone interact. energy: -1.188 local terms energy: -130.893940 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -591.761556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.761556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.933926 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.413 local terms energy: -164.099443 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -588.541063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.541063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680888 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.607 local terms energy: -163.975868 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.564 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -586.900076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.900076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.212104 (E_RNA) where: Base-Base interactions energy: -428.790 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.001 local terms energy: -158.420909 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -555.381653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.381653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.806018 (E_RNA) where: Base-Base interactions energy: -400.912 where: short stacking energy: -150.626 Base-Backbone interact. energy: -0.140 local terms energy: -154.754202 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -45.389 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: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -565.519084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.519084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838898 (E_RNA) where: Base-Base interactions energy: -408.273 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.000 local terms energy: -157.710527 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -561.979291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.979291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274323 (E_RNA) where: Base-Base interactions energy: -414.207 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.575 local terms energy: -149.318139 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -547.452657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.452657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.102481 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -152.629 Base-Backbone interact. energy: -0.022 local terms energy: -143.880630 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -539.668495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.668495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.592289 (E_RNA) where: Base-Base interactions energy: -400.481 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.007 local terms energy: -140.103972 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -530.405894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.405894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.838605 (E_RNA) where: Base-Base interactions energy: -388.207 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.039 local terms energy: -142.593549 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -46.992 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -465.215958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.215958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.632076 (E_RNA) where: Base-Base interactions energy: -345.293 where: short stacking energy: -128.490 Base-Backbone interact. energy: 0.347 local terms energy: -123.171880 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -584.344555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.344555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.010834 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.043 local terms energy: -164.457344 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -48.751 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: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -591.743696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.141593 (E_RNA) where: Base-Base interactions energy: -428.353 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.001 local terms energy: -163.787446 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -52.161 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -583.974155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.974155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275374 (E_RNA) where: Base-Base interactions energy: -427.813 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.006 local terms energy: -157.066136 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -572.189601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.299499 (E_RNA) where: Base-Base interactions energy: -412.765 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.005 local terms energy: -159.529302 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.765 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: 287 Temperature: 1.100000 Total energy: -560.364692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.041322 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -157.969 Base-Backbone interact. energy: 0.838 local terms energy: -152.793902 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -46.900 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: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -560.846031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.846031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.203511 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.279 local terms energy: -157.474506 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -540.524607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.524607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.902696 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.007 local terms energy: -134.162436 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -551.746928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.746928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.862597 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.104 local terms energy: -138.119649 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -49.495 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: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -543.108972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.108972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563093 (E_RNA) where: Base-Base interactions energy: -394.146 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.373 local terms energy: -149.044321 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.616 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: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -476.018049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.018049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.112192 (E_RNA) where: Base-Base interactions energy: -350.329 where: short stacking energy: -121.901 Base-Backbone interact. energy: -0.622 local terms energy: -132.161450 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -586.924619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.924619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.415696 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.003 local terms energy: -156.953015 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -583.238786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.672615 (E_RNA) where: Base-Base interactions energy: -426.728 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.000 local terms energy: -156.943812 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -593.076353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.076353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.380025 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.167 local terms energy: -165.457170 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -570.106348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.106348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.214382 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.007 local terms energy: -154.186508 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -587.394608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.394608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652414 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.283 local terms energy: -157.676347 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.917 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: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -552.791303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.791303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.114157 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.126 local terms energy: -148.496082 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -545.905106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.905106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.730026 (E_RNA) where: Base-Base interactions energy: -402.208 where: short stacking energy: -150.379 Base-Backbone interact. energy: -0.009 local terms energy: -144.624043 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -554.014622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.014622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.203094 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.002 local terms energy: -150.558647 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -554.478168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.478168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.815691 (E_RNA) where: Base-Base interactions energy: -399.780 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.078 local terms energy: -154.957730 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -48.039 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: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -483.836760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.836760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.895998 (E_RNA) where: Base-Base interactions energy: -351.401 where: short stacking energy: -124.681 Base-Backbone interact. energy: -0.465 local terms energy: -135.030433 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -593.907359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.907359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.269437 (E_RNA) where: Base-Base interactions energy: -429.510 where: short stacking energy: -167.873 Base-Backbone interact. energy: 0.267 local terms energy: -165.026767 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.889 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -588.815305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.815305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.009517 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.000 local terms energy: -169.897150 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -590.768329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.768329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787421 (E_RNA) where: Base-Base interactions energy: -426.077 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.156 local terms energy: -164.711024 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -577.248662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.248662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341135 (E_RNA) where: Base-Base interactions energy: -428.884 where: short stacking energy: -162.796 Base-Backbone interact. energy: -0.580 local terms energy: -147.876634 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -22.492 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -571.374606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.609376 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.290 local terms energy: -154.671649 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -556.359678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.359678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.610701 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.003 local terms energy: -142.085803 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -554.966598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.966598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.589859 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.238 local terms energy: -144.961249 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -47.251 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: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -545.224443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.224443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.645203 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.013 local terms energy: -150.712678 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -534.747806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.747806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.957702 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.260 local terms energy: -135.165007 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -491.034758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.034758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.573124 (E_RNA) where: Base-Base interactions energy: -369.988 where: short stacking energy: -137.853 Base-Backbone interact. energy: 1.463 local terms energy: -126.048554 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -595.182417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.182417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529044 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.003 local terms energy: -165.238775 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -591.641895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.641895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.119846 (E_RNA) where: Base-Base interactions energy: -423.384 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.017 local terms energy: -168.718835 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -588.926429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.926429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.053721 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.001 local terms energy: -154.347183 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -585.814198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.935981 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.010 local terms energy: -160.661942 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -573.568313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.568313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.734114 (E_RNA) where: Base-Base interactions energy: -424.994 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.001 local terms energy: -148.739663 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -565.447514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.447514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.585359 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.634 local terms energy: -151.973703 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -549.433210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.433210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.590299 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.001 local terms energy: -138.463773 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -554.163924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.163924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.715406 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -147.883 Base-Backbone interact. energy: -0.024 local terms energy: -151.951310 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -493.627233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.627233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.560121 (E_RNA) where: Base-Base interactions energy: -364.996 where: short stacking energy: -134.595 Base-Backbone interact. energy: 2.300 local terms energy: -131.863883 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -38.798 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: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -532.321058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.321058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.005343 (E_RNA) where: Base-Base interactions energy: -403.285 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.088 local terms energy: -129.631872 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -47.750 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: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -592.216009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.216009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413983 (E_RNA) where: Base-Base interactions energy: -425.906 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.000 local terms energy: -166.508208 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -592.927137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.927137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094384 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.045 local terms energy: -168.047472 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.358 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: 291 Temperature: 1.000000 Total energy: -586.570062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.570062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.110379 (E_RNA) where: Base-Base interactions energy: -422.869 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.003 local terms energy: -164.237735 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.771 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: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -578.268470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.268470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586957 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.001 local terms energy: -157.110407 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -49.289 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: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -576.791923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.791923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.107598 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.017 local terms energy: -158.487207 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -49.863 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: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -563.782056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.782056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.576620 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.048 local terms energy: -155.285361 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -550.863427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.863427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.633602 (E_RNA) where: Base-Base interactions energy: -398.072 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.002 local terms energy: -153.560365 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -552.556108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.556108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.440170 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.001 local terms energy: -136.558051 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -507.815664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.815664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.329963 (E_RNA) where: Base-Base interactions energy: -378.884 where: short stacking energy: -131.300 Base-Backbone interact. energy: -0.379 local terms energy: -132.734710 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -525.705982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.705982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.406821 (E_RNA) where: Base-Base interactions energy: -388.505 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.584 local terms energy: -137.318364 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -601.184670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.458474 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.001 local terms energy: -165.993070 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -579.740992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.740992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.806543 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.000 local terms energy: -155.920804 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -50.084 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: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -593.337114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.561205 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.006 local terms energy: -172.323818 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -571.494565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.628855 (E_RNA) where: Base-Base interactions energy: -420.730 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.122 local terms energy: -150.776512 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -569.327643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.327643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.774815 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.602 local terms energy: -154.223215 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -556.336693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.336693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.812785 (E_RNA) where: Base-Base interactions energy: -407.572 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.002 local terms energy: -150.140462 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -555.178693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.178693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.479167 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.010 local terms energy: -145.338652 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -551.607263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.607263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.966637 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -153.535 Base-Backbone interact. energy: -0.003 local terms energy: -141.925570 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -529.570988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.570988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.102436 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -152.015 Base-Backbone interact. energy: 1.386 local terms energy: -130.869476 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -485.208604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.208604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.823987 (E_RNA) where: Base-Base interactions energy: -363.373 where: short stacking energy: -128.507 Base-Backbone interact. energy: -0.381 local terms energy: -124.070096 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 2.615 (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: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -597.679373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.679373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.782451 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.001 local terms energy: -168.612591 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -52.643 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: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -587.538373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.735725 (E_RNA) where: Base-Base interactions energy: -433.060 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.000 local terms energy: -154.675063 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -50.368 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: 293 Temperature: 1.000000 Total energy: -573.927498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.927498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.310436 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.123 local terms energy: -145.822696 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -573.534007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.817425 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.000 local terms energy: -159.747188 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -561.164112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.164112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.614563 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -160.445 Base-Backbone interact. energy: -0.005 local terms energy: -148.741854 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -568.971630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.971630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954392 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.004 local terms energy: -160.096161 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -551.116035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.116035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.592832 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.008 local terms energy: -144.690957 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -49.108 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: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -525.774470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.774470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.299191 (E_RNA) where: Base-Base interactions energy: -402.023 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.056 local terms energy: -124.731932 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -540.787844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.787844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.370418 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.002 local terms energy: -147.279567 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -48.413 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -507.146878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.146878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.752955 (E_RNA) where: Base-Base interactions energy: -379.822 where: short stacking energy: -132.554 Base-Backbone interact. energy: 0.233 local terms energy: -129.163820 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -37.835 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -601.323407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.323407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.566889 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.001 local terms energy: -166.837897 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -594.116036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.116036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.495612 (E_RNA) where: Base-Base interactions energy: -427.196 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.002 local terms energy: -167.297884 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -51.945 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: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -579.394068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.394068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.578899 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.000 local terms energy: -155.912872 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -585.410846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.410846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578700 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.001 local terms energy: -160.007491 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -52.655 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -570.986591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.986591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.797620 (E_RNA) where: Base-Base interactions energy: -415.711 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.125 local terms energy: -155.961792 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -561.191959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.191959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.663565 (E_RNA) where: Base-Base interactions energy: -404.383 where: short stacking energy: -148.165 Base-Backbone interact. energy: -0.157 local terms energy: -157.124548 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -542.660526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.660526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.804193 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -140.686 Base-Backbone interact. energy: -0.292 local terms energy: -150.593398 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -535.351343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.351343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.736751 (E_RNA) where: Base-Base interactions energy: -394.622 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.063 local terms energy: -141.051739 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -533.308475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.308475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.557676 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.002 local terms energy: -140.862362 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -485.313473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.313473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.017223 (E_RNA) where: Base-Base interactions energy: -354.770 where: short stacking energy: -131.062 Base-Backbone interact. energy: 0.558 local terms energy: -137.805187 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 6.704 (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: 295 Temperature: 0.900000 Total energy: -602.509994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.509994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.765947 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.001 local terms energy: -164.053205 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -585.928572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.928572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.461586 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.283 local terms energy: -163.275585 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -51.414 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: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -583.064708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.224836 (E_RNA) where: Base-Base interactions energy: -420.545 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.003 local terms energy: -162.676561 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -573.893266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.548613 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.148 local terms energy: -157.248062 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.337 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -572.127476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.127476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.650508 (E_RNA) where: Base-Base interactions energy: -413.866 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.000 local terms energy: -158.784097 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -557.839782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.839782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.370234 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.001 local terms energy: -147.620736 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -48.126 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: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -542.053637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.053637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.148255 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.076 local terms energy: -141.881478 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -551.341065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.341065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.039951 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.607 local terms energy: -153.349359 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -534.114093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.114093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.572622 (E_RNA) where: Base-Base interactions energy: -394.098 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.003 local terms energy: -141.883690 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -484.990112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.990112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.604790 (E_RNA) where: Base-Base interactions energy: -368.314 where: short stacking energy: -139.955 Base-Backbone interact. energy: 4.096 local terms energy: -126.386055 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -38.222 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: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -594.256455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.256455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.422243 (E_RNA) where: Base-Base interactions energy: -431.346 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.001 local terms energy: -163.075880 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -599.678486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.678486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.846556 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.000 local terms energy: -164.743814 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -583.394935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.394935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.544240 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.445 local terms energy: -150.429200 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -576.354423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.354423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.511663 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.009 local terms energy: -153.467875 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -50.289 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: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -573.338770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.503296 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.001 local terms energy: -150.119149 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -564.724945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.724945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.046443 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.001 local terms energy: -146.671457 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.785 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: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -553.070431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.070431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.552966 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.123 local terms energy: -145.468531 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -47.046 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: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -534.833801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.833801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436141 (E_RNA) where: Base-Base interactions energy: -398.499 where: short stacking energy: -154.408 Base-Backbone interact. energy: 2.533 local terms energy: -139.470129 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -538.166572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.166572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.625558 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.017 local terms energy: -152.781420 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -483.202590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.202590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.770768 (E_RNA) where: Base-Base interactions energy: -352.917 where: short stacking energy: -131.929 Base-Backbone interact. energy: 2.414 local terms energy: -135.267175 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -599.430798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.430798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.678257 (E_RNA) where: Base-Base interactions energy: -434.428 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.004 local terms energy: -165.245995 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -590.726262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.726262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.988468 (E_RNA) where: Base-Base interactions energy: -429.607 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.002 local terms energy: -161.836742 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -583.824153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358568 (E_RNA) where: Base-Base interactions energy: -422.740 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.122 local terms energy: -161.496575 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.232 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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -577.566154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.566154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986146 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.001 local terms energy: -153.924373 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -570.771721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.414347 (E_RNA) where: Base-Base interactions energy: -420.461 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.289 local terms energy: -152.723184 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -559.053669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.053669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157518 (E_RNA) where: Base-Base interactions energy: -416.563 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.282 local terms energy: -142.312202 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -49.622 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: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -550.530390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.530390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.189054 (E_RNA) where: Base-Base interactions energy: -411.068 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.000 local terms energy: -140.120496 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -47.362 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: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -538.264340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.264340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.727168 (E_RNA) where: Base-Base interactions energy: -404.567 where: short stacking energy: -150.898 Base-Backbone interact. energy: 0.325 local terms energy: -135.781460 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -541.010995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.010995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.096236 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.333 local terms energy: -147.307582 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -467.538745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.538745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.677799 (E_RNA) where: Base-Base interactions energy: -349.470 where: short stacking energy: -129.788 Base-Backbone interact. energy: -1.987 local terms energy: -117.221625 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -8.059 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -592.672417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.672417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.910049 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.013 local terms energy: -159.271849 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -587.079555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.079555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.404455 (E_RNA) where: Base-Base interactions energy: -435.767 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.002 local terms energy: -151.635171 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -585.989472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.989472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.222145 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.280 local terms energy: -160.148424 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.545 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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -578.010018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.010018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378549 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.000 local terms energy: -158.542833 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.138 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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -567.489077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.489077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.757775 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.025 local terms energy: -150.193060 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -559.523461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.523461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.023730 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.118 local terms energy: -154.484890 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -48.532 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -552.929439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.929439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.397332 (E_RNA) where: Base-Base interactions energy: -400.330 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.786 local terms energy: -152.281254 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -539.390581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.390581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.615713 (E_RNA) where: Base-Base interactions energy: -399.960 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.005 local terms energy: -140.023741 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.225 (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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -552.267001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.565390 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.287 local terms energy: -142.224416 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -478.450163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.450163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.003823 (E_RNA) where: Base-Base interactions energy: -360.371 where: short stacking energy: -131.287 Base-Backbone interact. energy: 0.460 local terms energy: -120.092510 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -35.972 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: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -590.322294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.322294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.547364 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.239 local terms energy: -158.841535 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -590.494570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.921352 (E_RNA) where: Base-Base interactions energy: -424.507 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.165 local terms energy: -166.248848 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.718 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: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -590.030513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.359758 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.002 local terms energy: -158.391396 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -48.610 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: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -577.051879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.051879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.222385 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.001 local terms energy: -157.245335 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -567.728301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.728301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.742666 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.157 local terms energy: -159.546912 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -573.292612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.292612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.323266 (E_RNA) where: Base-Base interactions energy: -414.665 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.001 local terms energy: -158.658005 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -48.352 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: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -569.706320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.076113 (E_RNA) where: Base-Base interactions energy: -406.695 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.000 local terms energy: -163.380728 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -554.479759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.479759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.477124 (E_RNA) where: Base-Base interactions energy: -403.665 where: short stacking energy: -156.397 Base-Backbone interact. energy: 1.189 local terms energy: -153.000477 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -530.149659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.149659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.558981 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.006 local terms energy: -131.452189 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -482.291079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.291079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.670114 (E_RNA) where: Base-Base interactions energy: -357.328 where: short stacking energy: -132.813 Base-Backbone interact. energy: 1.907 local terms energy: -130.671347 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -595.535994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.614020 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.002 local terms energy: -163.829190 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -50.015 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -582.499282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.499282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.919848 (E_RNA) where: Base-Base interactions energy: -422.848 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.181 local terms energy: -159.889958 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -48.828 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: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -584.775405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.867942 (E_RNA) where: Base-Base interactions energy: -428.402 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.019 local terms energy: -156.659210 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -580.998302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.998302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.393328 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.003 local terms energy: -153.615861 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -562.015339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.015339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.667966 (E_RNA) where: Base-Base interactions energy: -413.896 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.002 local terms energy: -148.770029 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.541 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -554.656797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.656797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.083740 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.004 local terms energy: -145.552580 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -47.559 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: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -558.408318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.408318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.653883 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.001 local terms energy: -151.994669 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -49.041 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: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -548.764195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.764195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.300639 (E_RNA) where: Base-Base interactions energy: -393.899 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.005 local terms energy: -155.630756 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -518.169258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.169258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.665157 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -145.356 Base-Backbone interact. energy: 1.202 local terms energy: -138.815036 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -38.513 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: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -507.272339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.272339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.799153 (E_RNA) where: Base-Base interactions energy: -378.073 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.011 local terms energy: -129.715445 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -44.862 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: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -591.039529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.039529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272268 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.001 local terms energy: -165.822151 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -589.514388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.514388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.630521 (E_RNA) where: Base-Base interactions energy: -431.984 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.000 local terms energy: -158.163962 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -574.921194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.921194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.144802 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.002 local terms energy: -159.229433 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -50.266 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: 301 Temperature: 1.050000 Total energy: -574.915550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.915550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.053583 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.004 local terms energy: -146.591457 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -564.820273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.820273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.292036 (E_RNA) where: Base-Base interactions energy: -415.643 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.188 local terms energy: -149.461080 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -555.697076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.697076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.315977 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.043 local terms energy: -151.697219 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -547.475938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.475938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.397504 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.294 local terms energy: -134.529711 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -48.421 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: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -555.384687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.384687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.867332 (E_RNA) where: Base-Base interactions energy: -411.972 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.030 local terms energy: -143.865383 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -51.666 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: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -494.829254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.829254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.135199 (E_RNA) where: Base-Base interactions energy: -364.268 where: short stacking energy: -133.571 Base-Backbone interact. energy: 0.418 local terms energy: -133.285686 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -525.416495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.416495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.125270 (E_RNA) where: Base-Base interactions energy: -399.482 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.006 local terms energy: -127.035318 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -594.193645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.286754 (E_RNA) where: Base-Base interactions energy: -437.411 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.004 local terms energy: -157.373129 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -585.087756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.087756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.301581 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.830 local terms energy: -157.682241 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -577.896288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.896288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171244 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.590 local terms energy: -147.420038 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.842 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -575.505347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.505347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.792263 (E_RNA) where: Base-Base interactions energy: -427.034 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.003 local terms energy: -148.755012 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -580.178416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.178416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.317866 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.042 local terms energy: -151.779918 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -567.899425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.899425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.120518 (E_RNA) where: Base-Base interactions energy: -413.657 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.001 local terms energy: -156.569824 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -546.591814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.591814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.789801 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -159.214 Base-Backbone interact. energy: -0.007 local terms energy: -138.168279 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -547.462825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.462825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.149245 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -154.543 Base-Backbone interact. energy: -0.339 local terms energy: -153.654928 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -483.849270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.849270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.615067 (E_RNA) where: Base-Base interactions energy: -358.815 where: short stacking energy: -130.507 Base-Backbone interact. energy: -0.842 local terms energy: -128.958224 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -506.211277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.211277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.578074 (E_RNA) where: Base-Base interactions energy: -378.408 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.085 local terms energy: -131.937204 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.852 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -595.907856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.907856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.347837 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.240 local terms energy: -169.300030 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -581.985465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467457 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.001 local terms energy: -154.746119 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -586.321879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.581529 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.002 local terms energy: -154.547552 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.536 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: 303 Temperature: 1.050000 Total energy: -581.217757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645405 (E_RNA) where: Base-Base interactions energy: -426.782 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.129 local terms energy: -154.733759 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -568.742973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.742973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.106915 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.034 local terms energy: -157.241802 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -46.410 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -551.240357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.240357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.466401 (E_RNA) where: Base-Base interactions energy: -411.749 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.011 local terms energy: -140.292658 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -559.568167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.568167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.356941 (E_RNA) where: Base-Base interactions energy: -410.937 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.002 local terms energy: -149.446667 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -557.030642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.448484 (E_RNA) where: Base-Base interactions energy: -413.117 where: short stacking energy: -153.767 Base-Backbone interact. energy: -0.125 local terms energy: -144.207315 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.983 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -479.121212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.121212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.553884 (E_RNA) where: Base-Base interactions energy: -363.072 where: short stacking energy: -132.920 Base-Backbone interact. energy: -0.513 local terms energy: -116.968861 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -511.828269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.828269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.378698 (E_RNA) where: Base-Base interactions energy: -379.846 where: short stacking energy: -144.797 Base-Backbone interact. energy: -0.107 local terms energy: -132.426300 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -48.729 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: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -584.766096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.766096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.026704 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.284 local terms energy: -154.469284 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -49.663 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -598.840310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.840310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.972932 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.001 local terms energy: -164.655765 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -50.666 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: 304 Temperature: 1.000000 Total energy: -586.854331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.854331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.943748 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.004 local terms energy: -162.466597 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -51.667 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: 304 Temperature: 1.050000 Total energy: -583.740743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.740743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.004002 (E_RNA) where: Base-Base interactions energy: -426.584 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.000 local terms energy: -157.419460 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -567.864859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.864859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.196934 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.006 local terms energy: -144.107694 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -50.743 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: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -559.726841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.726841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.145638 (E_RNA) where: Base-Base interactions energy: -407.237 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.128 local terms energy: -152.781446 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -49.201 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: 304 Temperature: 1.200000 Total energy: -561.251434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.251434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494308 (E_RNA) where: Base-Base interactions energy: -404.518 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.006 local terms energy: -156.970365 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -556.894353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.894353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.489538 (E_RNA) where: Base-Base interactions energy: -409.356 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.079 local terms energy: -149.174997 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -490.493132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.493132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.595705 (E_RNA) where: Base-Base interactions energy: -365.760 where: short stacking energy: -130.259 Base-Backbone interact. energy: 3.435 local terms energy: -129.270135 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -510.434217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.434217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.434977 (E_RNA) where: Base-Base interactions energy: -374.488 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.053 local terms energy: -136.894648 where: bonds (distance) C4'-P energy: -11.154 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -47.059 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: 305 Temperature: 0.900000 Total energy: -595.801572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.801572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.022396 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.001 local terms energy: -157.769576 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.319 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: 305 Temperature: 0.950000 Total energy: -593.988818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.156524 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.012 local terms energy: -161.240696 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -579.772148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.772148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.982379 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.007 local terms energy: -151.562845 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.846 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: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -561.859884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.859884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.607014 (E_RNA) where: Base-Base interactions energy: -409.779 where: short stacking energy: -150.214 Base-Backbone interact. energy: -0.065 local terms energy: -152.763378 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.698 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -568.028262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.028262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054054 (E_RNA) where: Base-Base interactions energy: -415.544 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.043 local terms energy: -153.467204 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -560.342848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.583423 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.000 local terms energy: -144.038550 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -563.494232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.494232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.737643 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.599 local terms energy: -152.093056 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -546.963968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.963968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.430059 (E_RNA) where: Base-Base interactions energy: -388.503 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.018 local terms energy: -158.909391 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -50.529 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: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -490.020542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.530217 (E_RNA) where: Base-Base interactions energy: -365.400 where: short stacking energy: -131.230 Base-Backbone interact. energy: 0.425 local terms energy: -125.555097 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -507.252122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.252122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.448841 (E_RNA) where: Base-Base interactions energy: -370.177 where: short stacking energy: -136.706 Base-Backbone interact. energy: -0.001 local terms energy: -138.270814 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -598.577849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.577849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.129865 (E_RNA) where: Base-Base interactions energy: -431.217 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.020 local terms energy: -167.892888 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -51.092 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: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -588.406694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.406694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871500 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.006 local terms energy: -163.907400 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -580.632037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.632037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.750711 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.004 local terms energy: -157.810046 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -51.322 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -565.593098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.593098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.901794 (E_RNA) where: Base-Base interactions energy: -424.105 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.046 local terms energy: -141.766170 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -573.466701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.466701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.582798 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.000 local terms energy: -154.698553 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -564.759746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.759746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.064659 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.577 local terms energy: -151.892234 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -553.227411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.227411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.778138 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -158.206 Base-Backbone interact. energy: 1.112 local terms energy: -144.351534 where: bonds (distance) C4'-P energy: -7.521 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -553.074383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.074383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.276174 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -150.993 Base-Backbone interact. energy: -0.019 local terms energy: -147.642244 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -473.810133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.810133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.374844 (E_RNA) where: Base-Base interactions energy: -359.456 where: short stacking energy: -132.711 Base-Backbone interact. energy: -0.280 local terms energy: -115.638866 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -510.146021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.146021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.398483 (E_RNA) where: Base-Base interactions energy: -388.025 where: short stacking energy: -142.799 Base-Backbone interact. energy: -0.458 local terms energy: -121.915818 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -42.616 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -594.667379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.667379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.028807 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.002 local terms energy: -168.466489 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -587.639108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.639108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890236 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.007 local terms energy: -156.408264 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -584.836543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.836543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.009833 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.002 local terms energy: -159.652324 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -581.252750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.252750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.524112 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.041 local terms energy: -153.309041 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.804 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: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -549.933641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.933641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.001602 (E_RNA) where: Base-Base interactions energy: -406.724 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.007 local terms energy: -144.250647 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -567.176277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.176277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.581409 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.001 local terms energy: -149.750963 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -547.628701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.628701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.061039 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.005 local terms energy: -141.546550 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -44.977 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: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -557.052155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.052155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.329596 (E_RNA) where: Base-Base interactions energy: -409.297 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.032 local terms energy: -148.001438 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -48.330 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: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -479.288849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.288849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.759147 (E_RNA) where: Base-Base interactions energy: -370.835 where: short stacking energy: -138.704 Base-Backbone interact. energy: 1.986 local terms energy: -112.910508 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -502.965749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.965749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.996278 (E_RNA) where: Base-Base interactions energy: -381.001 where: short stacking energy: -138.530 Base-Backbone interact. energy: -0.059 local terms energy: -122.937154 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -601.613129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.613129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.098282 (E_RNA) where: Base-Base interactions energy: -435.241 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.000 local terms energy: -166.856898 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -583.778040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.778040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.849624 (E_RNA) where: Base-Base interactions energy: -431.503 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.018 local terms energy: -152.372516 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -579.447947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.447947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.712258 (E_RNA) where: Base-Base interactions energy: -422.676 where: short stacking energy: -161.514 Base-Backbone interact. energy: -0.041 local terms energy: -156.995404 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -574.201869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.421758 (E_RNA) where: Base-Base interactions energy: -418.966 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.010 local terms energy: -155.446179 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -567.955355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.955355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.282490 (E_RNA) where: Base-Base interactions energy: -412.400 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.001 local terms energy: -155.881421 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -563.300393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.544005 (E_RNA) where: Base-Base interactions energy: -408.841 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.032 local terms energy: -154.670190 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -555.705179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.705179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.254524 (E_RNA) where: Base-Base interactions energy: -406.146 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.004 local terms energy: -150.118723 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.549 (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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -534.471020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.471020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.363043 (E_RNA) where: Base-Base interactions energy: -403.485 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.002 local terms energy: -131.875909 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -42.732 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: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -512.393363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.393363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.662480 (E_RNA) where: Base-Base interactions energy: -377.786 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.029 local terms energy: -134.847572 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -47.402 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: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -467.777648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.777648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.243611 (E_RNA) where: Base-Base interactions energy: -335.458 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.311 local terms energy: -135.474788 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -603.797963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.797963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836326 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.001 local terms energy: -168.904417 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -587.013860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169893 (E_RNA) where: Base-Base interactions energy: -430.695 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.000 local terms energy: -156.504727 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -588.162206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.162206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.360212 (E_RNA) where: Base-Base interactions energy: -427.943 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.007 local terms energy: -160.410880 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -584.463188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.463188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476863 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.001 local terms energy: -159.347041 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -52.694 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -572.068976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830753 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.631 local terms energy: -151.142513 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -48.465 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: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -556.093661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.093661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321088 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -160.391 Base-Backbone interact. energy: 0.482 local terms energy: -142.448779 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -552.131247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.131247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473638 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.107 local terms energy: -133.385645 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -535.119114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.119114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.919003 (E_RNA) where: Base-Base interactions energy: -393.901 where: short stacking energy: -136.994 Base-Backbone interact. energy: -0.042 local terms energy: -141.975497 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -529.377425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.377425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.994063 (E_RNA) where: Base-Base interactions energy: -389.323 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.019 local terms energy: -141.652039 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -471.468134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.468134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.292910 (E_RNA) where: Base-Base interactions energy: -346.645 where: short stacking energy: -120.910 Base-Backbone interact. energy: 0.217 local terms energy: -126.865206 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -600.592201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.592201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.696149 (E_RNA) where: Base-Base interactions energy: -430.730 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.041 local terms energy: -169.924744 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -48.677 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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -583.610912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.753966 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.192 local terms energy: -158.601553 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -584.708887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.086636 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.000 local terms energy: -162.665676 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -585.334443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.334443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.826528 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.001 local terms energy: -153.488588 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -569.390586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941129 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.003 local terms energy: -151.364139 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -561.418354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.872167 (E_RNA) where: Base-Base interactions energy: -415.531 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.242 local terms energy: -146.099619 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -50.113 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -550.204936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.204936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.139982 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.003 local terms energy: -142.849166 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -44.955 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -535.112618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.112618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.634504 (E_RNA) where: Base-Base interactions energy: -401.025 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.166 local terms energy: -134.443050 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -47.421 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: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -494.683406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.683406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.242132 (E_RNA) where: Base-Base interactions energy: -371.452 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.014 local terms energy: -123.776142 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -39.996 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: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -456.034653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.034653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.233818 (E_RNA) where: Base-Base interactions energy: -337.870 where: short stacking energy: -121.331 Base-Backbone interact. energy: -0.189 local terms energy: -120.174662 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -590.425215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.425215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.589894 (E_RNA) where: Base-Base interactions energy: -430.189 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.042 local terms energy: -160.358767 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.963 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -590.082794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155913 (E_RNA) where: Base-Base interactions energy: -426.331 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.001 local terms energy: -163.823399 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -581.799859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.799859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.096153 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.000 local terms energy: -162.817264 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -582.211675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.211675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.487687 (E_RNA) where: Base-Base interactions energy: -420.877 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.005 local terms energy: -161.604974 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.351 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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -566.435313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.435313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.566159 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.212 local terms energy: -147.633093 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -51.462 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: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -542.057328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.057328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.458121 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.002 local terms energy: -132.737726 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -560.110865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.110865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.414394 (E_RNA) where: Base-Base interactions energy: -416.859 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.003 local terms energy: -143.551770 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -551.448527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.448527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.652518 (E_RNA) where: Base-Base interactions energy: -403.427 where: short stacking energy: -154.280 Base-Backbone interact. energy: 1.047 local terms energy: -149.272163 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -46.291 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -493.824955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.824955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.766668 (E_RNA) where: Base-Base interactions energy: -372.398 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.002 local terms energy: -123.366344 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -468.819324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.819324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.820296 (E_RNA) where: Base-Base interactions energy: -351.678 where: short stacking energy: -133.359 Base-Backbone interact. energy: 3.186 local terms energy: -124.328102 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -596.145226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.145226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.260490 (E_RNA) where: Base-Base interactions energy: -434.185 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.001 local terms energy: -162.074522 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.406 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: 312 Temperature: 0.950000 Total energy: -587.874107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.095347 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.001 local terms energy: -152.460521 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -586.742557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.742557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.028519 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.050 local terms energy: -160.510873 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -584.095761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.095761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.200263 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.286 local terms energy: -159.632693 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -576.703920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.703920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.180757 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.002 local terms energy: -156.051022 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -563.703407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.703407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.783405 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.002 local terms energy: -145.465291 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.048 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -549.590539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.590539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.155488 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -151.056 Base-Backbone interact. energy: -0.121 local terms energy: -152.596027 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -48.826 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: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -571.089546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.089546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329538 (E_RNA) where: Base-Base interactions energy: -418.554 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.005 local terms energy: -152.769935 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -488.652703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.652703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.628560 (E_RNA) where: Base-Base interactions energy: -357.295 where: short stacking energy: -132.054 Base-Backbone interact. energy: 0.945 local terms energy: -134.278634 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -40.327 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: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -501.850828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.850828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.265557 (E_RNA) where: Base-Base interactions energy: -372.849 where: short stacking energy: -142.400 Base-Backbone interact. energy: -0.230 local terms energy: -129.186396 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -45.671 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -589.883483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.883483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.215878 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.002 local terms energy: -157.273553 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -49.631 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: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -584.183612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.411102 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.001 local terms energy: -154.845655 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -593.452352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.452352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.601897 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.004 local terms energy: -160.878698 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -577.231811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298427 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.007 local terms energy: -160.201343 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -51.393 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: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -568.025831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.025831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.098601 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.006 local terms energy: -143.458999 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -562.248398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.248398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.940803 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.004 local terms energy: -152.002841 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -558.735072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.735072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.262562 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.007 local terms energy: -145.014280 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -47.959 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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -556.852660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.852660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.244090 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.013 local terms energy: -143.660785 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -48.722 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -459.871883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.871883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.340210 (E_RNA) where: Base-Base interactions energy: -337.062 where: short stacking energy: -118.318 Base-Backbone interact. energy: -0.182 local terms energy: -126.095871 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -489.530745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.530745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.420511 (E_RNA) where: Base-Base interactions energy: -372.651 where: short stacking energy: -134.358 Base-Backbone interact. energy: -0.043 local terms energy: -117.726396 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -37.374 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: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -592.041794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.177993 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.001 local terms energy: -161.903877 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.877 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: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -589.649545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.649545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986659 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.004 local terms energy: -159.282109 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -584.318330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.318330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514071 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -156.676920 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -571.611459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.611459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.927585 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.045 local terms energy: -147.226856 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -561.368973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.368973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.825399 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.041 local terms energy: -142.061175 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -48.341 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: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -576.157310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.157310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.589814 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.001 local terms energy: -151.866571 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -564.623113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.623113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832721 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.002 local terms energy: -154.318661 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -549.619830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.619830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.091586 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.128 local terms energy: -143.799036 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -43.372 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: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -500.414154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.414154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.627913 (E_RNA) where: Base-Base interactions energy: -382.311 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.129 local terms energy: -119.187915 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -462.671389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.671389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.440334 (E_RNA) where: Base-Base interactions energy: -345.130 where: short stacking energy: -130.401 Base-Backbone interact. energy: -0.014 local terms energy: -125.296792 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -596.547897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.547897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.802323 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.001 local terms energy: -163.564923 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -52.394 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -589.736327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.736327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.861593 (E_RNA) where: Base-Base interactions energy: -428.882 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.002 local terms energy: -160.978164 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -585.811337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.811337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.942074 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.001 local terms energy: -154.921043 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -48.436 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: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -580.727411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.727411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.922617 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.042 local terms energy: -155.070699 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.035 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: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -558.654705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.654705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.965355 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.006 local terms energy: -141.067991 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -48.827 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: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -575.507920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.507920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.588213 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.002 local terms energy: -153.410271 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.378 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: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -553.569832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.569832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111947 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.340 local terms energy: -146.970768 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.088 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: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -543.717665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.717665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.895033 (E_RNA) where: Base-Base interactions energy: -413.814 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.003 local terms energy: -130.078550 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -493.324312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.324312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.338748 (E_RNA) where: Base-Base interactions energy: -374.406 where: short stacking energy: -134.686 Base-Backbone interact. energy: -0.146 local terms energy: -120.786603 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -447.052958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.052958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.357420 (E_RNA) where: Base-Base interactions energy: -340.227 where: short stacking energy: -123.635 Base-Backbone interact. energy: 0.285 local terms energy: -110.415602 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -601.079227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.079227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.178281 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.045 local terms energy: -167.101617 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -591.560618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.560618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.659679 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.000 local terms energy: -169.826006 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -581.755002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034276 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.046 local terms energy: -149.335127 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -44.443 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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -580.470138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.470138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.758377 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.007 local terms energy: -164.349457 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -562.470429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.470429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.658590 (E_RNA) where: Base-Base interactions energy: -413.369 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.269 local terms energy: -149.020042 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -562.334567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.334567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.111556 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.015 local terms energy: -151.417889 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -558.745866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.745866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.959406 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.002 local terms energy: -141.407992 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -549.614929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.614929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.358965 (E_RNA) where: Base-Base interactions energy: -404.745 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.254 local terms energy: -145.359934 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -502.269071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.269071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.001830 (E_RNA) where: Base-Base interactions energy: -369.844 where: short stacking energy: -130.811 Base-Backbone interact. energy: -0.884 local terms energy: -132.273586 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -475.772007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.772007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.442187 (E_RNA) where: Base-Base interactions energy: -361.782 where: short stacking energy: -135.322 Base-Backbone interact. energy: 0.252 local terms energy: -115.911735 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -597.052749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.263309 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.002 local terms energy: -166.046298 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.031 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: 317 Temperature: 0.950000 Total energy: -580.747732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.747732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.915844 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.001 local terms energy: -150.471873 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -582.167330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.167330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.730855 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.002 local terms energy: -163.324225 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.987 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: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -583.403089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.403089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501548 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.001 local terms energy: -167.632105 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -48.337 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -557.973990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.973990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.200671 (E_RNA) where: Base-Base interactions energy: -414.022 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.025 local terms energy: -144.153838 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -577.903746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117395 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.241 local terms energy: -152.978048 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -565.536418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.536418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.689781 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.001 local terms energy: -146.456449 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -541.411390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.411390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.723775 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -144.732 Base-Backbone interact. energy: 0.147 local terms energy: -145.279330 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -516.093372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.093372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.313961 (E_RNA) where: Base-Base interactions energy: -386.654 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.003 local terms energy: -129.656943 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -460.292127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.292127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.702417 (E_RNA) where: Base-Base interactions energy: -330.124 where: short stacking energy: -110.810 Base-Backbone interact. energy: -0.104 local terms energy: -136.474100 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -607.389423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.389423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.747405 (E_RNA) where: Base-Base interactions energy: -435.269 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.001 local terms energy: -172.477896 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -50.564 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: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -585.481865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.481865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.835194 (E_RNA) where: Base-Base interactions energy: -416.569 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.004 local terms energy: -169.261236 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.553 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -579.339513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.339513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.801150 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.568 local terms energy: -157.727671 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -575.551909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.551909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.804370 (E_RNA) where: Base-Base interactions energy: -421.198 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.012 local terms energy: -154.594156 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -563.666582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988625 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.003 local terms energy: -147.139563 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -555.555554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.681857 (E_RNA) where: Base-Base interactions energy: -414.011 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.008 local terms energy: -141.662719 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -559.239405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.239405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.561761 (E_RNA) where: Base-Base interactions energy: -402.893 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.126 local terms energy: -156.542101 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.223 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: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -567.993751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.993751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.310430 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.003 local terms energy: -154.336763 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -463.074815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.074815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.702709 (E_RNA) where: Base-Base interactions energy: -342.423 where: short stacking energy: -131.469 Base-Backbone interact. energy: 2.614 local terms energy: -126.892788 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 3.628 (S_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: 318 Temperature: 1.350000 Total energy: -519.731940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.731940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.556750 (E_RNA) where: Base-Base interactions energy: -398.050 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.015 local terms energy: -122.492191 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -589.411049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.411049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.620053 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.044 local terms energy: -163.695106 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -581.341364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.341364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789411 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.001 local terms energy: -153.006008 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -583.162526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.188862 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.001 local terms energy: -160.703438 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -573.854336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090593 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.001 local terms energy: -144.767388 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.466 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -571.880298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.880298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385058 (E_RNA) where: Base-Base interactions energy: -405.588 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.003 local terms energy: -166.793682 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.615 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -567.838948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.838948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.541509 (E_RNA) where: Base-Base interactions energy: -411.535 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.001 local terms energy: -157.005994 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -544.550799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.807151 (E_RNA) where: Base-Base interactions energy: -410.701 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.026 local terms energy: -134.079563 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -556.776837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.157540 (E_RNA) where: Base-Base interactions energy: -406.534 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.000 local terms energy: -150.622925 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -444.845032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.845032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.620335 (E_RNA) where: Base-Base interactions energy: -319.996 where: short stacking energy: -115.528 Base-Backbone interact. energy: -1.543 local terms energy: -132.081285 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -31.738 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: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -516.600701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.600701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.307768 (E_RNA) where: Base-Base interactions energy: -387.265 where: short stacking energy: -139.956 Base-Backbone interact. energy: -0.021 local terms energy: -130.022350 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -588.879303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.879303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.069820 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.001 local terms energy: -161.987294 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -575.849984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.849984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.007059 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.003 local terms energy: -153.432351 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -584.283512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.283512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687481 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.157 local terms energy: -162.892913 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -51.614 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -581.174761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.435161 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.165 local terms energy: -161.197351 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -573.257945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.569361 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.165 local terms energy: -153.365947 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.592 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: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -561.838373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.838373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.269351 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.174 local terms energy: -155.060260 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -556.743632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.743632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.277587 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.002 local terms energy: -144.597006 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -50.830 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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -540.610651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.610651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.098292 (E_RNA) where: Base-Base interactions energy: -394.754 where: short stacking energy: -146.209 Base-Backbone interact. energy: -0.006 local terms energy: -146.337906 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -48.470 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: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -534.229175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.229175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.508051 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.003 local terms energy: -134.189733 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -47.064 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: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -451.785104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.785104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.139798 (E_RNA) where: Base-Base interactions energy: -339.298 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.399 local terms energy: -115.442396 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 3.355 (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: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -593.946144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.946144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.217723 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.003 local terms energy: -161.909128 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -587.454613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.454613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.522397 (E_RNA) where: Base-Base interactions energy: -431.332 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.008 local terms energy: -156.182386 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -50.700 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: 321 Temperature: 1.000000 Total energy: -585.676845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872618 (E_RNA) where: Base-Base interactions energy: -422.608 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.000 local terms energy: -163.264292 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -577.317639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545191 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.000 local terms energy: -158.101839 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -48.692 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -568.409138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.409138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828707 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.002 local terms energy: -144.533410 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -568.853019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.853019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107274 (E_RNA) where: Base-Base interactions energy: -417.014 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.001 local terms energy: -152.092467 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -48.314 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -549.314627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.897439 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -154.210 Base-Backbone interact. energy: -0.010 local terms energy: -142.113063 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -539.511057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.511057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.698930 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.003 local terms energy: -143.947014 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.927 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: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -531.842970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.842970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.279697 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -156.716 Base-Backbone interact. energy: 0.039 local terms energy: -133.575276 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -454.457560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.457560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.424074 (E_RNA) where: Base-Base interactions energy: -335.846 where: short stacking energy: -125.383 Base-Backbone interact. energy: 2.834 local terms energy: -124.412844 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -594.976940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.976940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.688596 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.002 local terms energy: -159.991677 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -592.289893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.289893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.522259 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.049 local terms energy: -156.578295 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.464 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: 322 Temperature: 1.000000 Total energy: -582.414463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595148 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.005 local terms energy: -159.411363 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.102 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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -571.298836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582972 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.030 local terms energy: -163.311163 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -585.779154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.779154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.901590 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.002 local terms energy: -150.594863 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -557.345656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.345656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.856563 (E_RNA) where: Base-Base interactions energy: -411.238 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.135 local terms energy: -146.483162 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -551.478785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.478785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.388197 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.001 local terms energy: -153.566600 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.777 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: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -537.687711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.687711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.000265 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -142.794 Base-Backbone interact. energy: 0.003 local terms energy: -146.071860 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -547.325758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.325758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.751630 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -155.599 Base-Backbone interact. energy: 2.663 local terms energy: -144.777892 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.314 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -478.423779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.423779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.922123 (E_RNA) where: Base-Base interactions energy: -360.395 where: short stacking energy: -136.825 Base-Backbone interact. energy: 4.667 local terms energy: -126.194508 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -596.886691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.886691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.971899 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.266 local terms energy: -167.885702 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -593.253723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.353789 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.003 local terms energy: -165.792433 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.908 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: 323 Temperature: 1.000000 Total energy: -579.507021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.611617 (E_RNA) where: Base-Base interactions energy: -412.212 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.001 local terms energy: -167.399157 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -569.119072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.119072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068293 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.371 local terms energy: -151.457278 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -46.094 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -565.202604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.202604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.554406 (E_RNA) where: Base-Base interactions energy: -410.356 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.001 local terms energy: -155.196891 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -559.103141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.103141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.550400 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.166 local terms energy: -151.718418 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -546.361615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.361615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.909331 (E_RNA) where: Base-Base interactions energy: -404.514 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.590 local terms energy: -141.804897 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -47.811 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -547.626586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.626586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.848535 (E_RNA) where: Base-Base interactions energy: -395.599 where: short stacking energy: -147.304 Base-Backbone interact. energy: 0.079 local terms energy: -152.328320 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.918 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: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -522.950639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.950639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.471854 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.291 local terms energy: -129.679335 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -463.700530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.700530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.046455 (E_RNA) where: Base-Base interactions energy: -342.830 where: short stacking energy: -125.990 Base-Backbone interact. energy: 2.943 local terms energy: -125.159989 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -596.292556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.591124 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.001 local terms energy: -165.210521 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -594.426806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.527838 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.157 local terms energy: -161.787563 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -572.112058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.112058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.357334 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.002 local terms energy: -150.673624 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -45.062 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -580.789860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.154710 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.004 local terms energy: -162.320329 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -575.058287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.058287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.416657 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.006 local terms energy: -145.323999 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -556.937740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.937740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.586057 (E_RNA) where: Base-Base interactions energy: -411.508 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.292 local terms energy: -145.786621 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -546.881993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.370712 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.001 local terms energy: -134.767598 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -537.990782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.990782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.180707 (E_RNA) where: Base-Base interactions energy: -401.340 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.014 local terms energy: -136.826998 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -48.954 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -562.255785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.255785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.584952 (E_RNA) where: Base-Base interactions energy: -415.096 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.006 local terms energy: -149.688332 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -464.108945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.108945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.845500 (E_RNA) where: Base-Base interactions energy: -338.977 where: short stacking energy: -125.141 Base-Backbone interact. energy: 0.858 local terms energy: -131.726253 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -591.105666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.557652 (E_RNA) where: Base-Base interactions energy: -428.842 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.001 local terms energy: -162.714124 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.786 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: 325 Temperature: 0.950000 Total energy: -598.963109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.963109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.144102 (E_RNA) where: Base-Base interactions energy: -430.686 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.001 local terms energy: -168.457148 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -52.633 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -578.346630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.346630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.489786 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.005 local terms energy: -150.225746 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -579.642302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.642302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.863859 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.212 local terms energy: -154.368972 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -566.726594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.726594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988527 (E_RNA) where: Base-Base interactions energy: -411.524 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.000 local terms energy: -156.538977 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -563.762909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.762909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129647 (E_RNA) where: Base-Base interactions energy: -414.702 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.285 local terms energy: -149.143240 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -550.298363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.298363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.735495 (E_RNA) where: Base-Base interactions energy: -411.972 where: short stacking energy: -156.813 Base-Backbone interact. energy: 0.692 local terms energy: -139.455329 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.722 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -545.984187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.984187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.806714 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.097 local terms energy: -148.109643 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -540.472446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.472446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.692894 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.003 local terms energy: -127.531349 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -47.873 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -463.371065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.371065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.865039 (E_RNA) where: Base-Base interactions energy: -340.229 where: short stacking energy: -123.893 Base-Backbone interact. energy: 5.600 local terms energy: -131.235524 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -34.454 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -596.923110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.923110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985379 (E_RNA) where: Base-Base interactions energy: -431.603 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.280 local terms energy: -165.103145 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.852 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -589.221660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.221660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.370292 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.002 local terms energy: -162.390398 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -585.129995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.129995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.461333 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.125 local terms energy: -155.382077 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -576.344815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.887033 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.002 local terms energy: -157.737750 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -568.921759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.078385 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -163.260 Base-Backbone interact. energy: -0.011 local terms energy: -142.106625 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -49.408 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: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -566.915955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.915955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.974600 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.007 local terms energy: -163.746887 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -49.555 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: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -564.102684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.102684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.621673 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.001 local terms energy: -145.729544 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -544.546502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.546502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.106614 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.003 local terms energy: -155.658947 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -46.764 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: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -543.700547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.700547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.246671 (E_RNA) where: Base-Base interactions energy: -402.372 where: short stacking energy: -152.299 Base-Backbone interact. energy: 1.186 local terms energy: -143.060990 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -49.689 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: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -459.218883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.218883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.225911 (E_RNA) where: Base-Base interactions energy: -333.463 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.041 local terms energy: -128.721709 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -600.318259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.318259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586711 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.002 local terms energy: -163.856348 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -51.233 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: 327 Temperature: 0.950000 Total energy: -598.273415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.273415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740316 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.413 local terms energy: -166.402337 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -587.399062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.399062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695360 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.002 local terms energy: -162.147696 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -569.782889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.782889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136074 (E_RNA) where: Base-Base interactions energy: -422.191 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.280 local terms energy: -148.368166 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -569.692362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.692362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.449507 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.130 local terms energy: -149.930214 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -567.080075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.080075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.569079 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.001 local terms energy: -157.015234 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.580 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: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -562.201783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.119055 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.003 local terms energy: -148.392613 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -541.301807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.301807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.806973 (E_RNA) where: Base-Base interactions energy: -400.757 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.189 local terms energy: -140.860928 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -48.480 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: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -541.095674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.095674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.662082 (E_RNA) where: Base-Base interactions energy: -399.157 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.018 local terms energy: -142.487403 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -467.643538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.643538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.494055 (E_RNA) where: Base-Base interactions energy: -341.632 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.254 local terms energy: -130.608128 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -591.180480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.524664 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.239 local terms energy: -156.933696 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.336 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: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -599.901693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.901693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.200089 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.002 local terms energy: -165.267012 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.237 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: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -582.854283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.854283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.965610 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.293 local terms energy: -158.246619 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -569.129794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.129794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.330662 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.001 local terms energy: -160.459683 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -46.521 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: 328 Temperature: 1.100000 Total energy: -574.780407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.780407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.995226 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.001 local terms energy: -153.083226 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -48.922 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: 328 Temperature: 1.150000 Total energy: -559.536792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.536792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227831 (E_RNA) where: Base-Base interactions energy: -421.506 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.247 local terms energy: -138.474532 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -48.336 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -538.797215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.797215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.524734 (E_RNA) where: Base-Base interactions energy: -401.568 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.001 local terms energy: -137.955162 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -46.836 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: 328 Temperature: 1.250000 Total energy: -546.391986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.391986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.295993 (E_RNA) where: Base-Base interactions energy: -398.822 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.003 local terms energy: -148.471884 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -48.309 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: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -529.528966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.528966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.942045 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.001 local terms energy: -130.164053 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -470.487406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.487406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.044263 (E_RNA) where: Base-Base interactions energy: -348.263 where: short stacking energy: -123.052 Base-Backbone interact. energy: 0.058 local terms energy: -127.839318 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -37.160 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: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -598.799700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.799700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.521703 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.042 local terms energy: -167.069127 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.738 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: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -589.795921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.795921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.146247 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.001 local terms energy: -160.207463 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.851 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: 329 Temperature: 1.000000 Total energy: -577.180176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.180176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435217 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.212 local terms energy: -148.894583 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -579.690711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139439 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.001 local terms energy: -156.872700 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -562.214258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.214258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.770195 (E_RNA) where: Base-Base interactions energy: -411.264 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.157 local terms energy: -151.348619 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -553.548663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.548663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087702 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.007 local terms energy: -143.125021 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -48.519 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: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -552.656258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.656258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.470577 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.731 local terms energy: -149.174510 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -45.310 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: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -552.653152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.653152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.164497 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.002 local terms energy: -152.285941 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -534.773188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.773188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.682388 (E_RNA) where: Base-Base interactions energy: -399.589 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.001 local terms energy: -136.092449 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -46.290 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: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -487.553585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.553585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.877276 (E_RNA) where: Base-Base interactions energy: -357.662 where: short stacking energy: -133.172 Base-Backbone interact. energy: -0.311 local terms energy: -131.903867 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -600.328778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.328778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.627900 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.001 local terms energy: -164.186628 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -590.258214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.258214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.484896 (E_RNA) where: Base-Base interactions energy: -418.018 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.000 local terms energy: -172.467178 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -51.408 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: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -580.665826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.665826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.129647 (E_RNA) where: Base-Base interactions energy: -421.357 where: short stacking energy: -163.510 Base-Backbone interact. energy: -0.001 local terms energy: -159.771865 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -48.972 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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -582.483111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813937 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.001 local terms energy: -163.429508 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -561.755320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.755320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032531 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -157.064 Base-Backbone interact. energy: 0.890 local terms energy: -150.203091 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -565.927941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.927941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.180038 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.001 local terms energy: -152.391763 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.448 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -550.937181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.937181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.092412 (E_RNA) where: Base-Base interactions energy: -394.456 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.012 local terms energy: -156.624248 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -47.645 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: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -546.298559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.298559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.880843 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.034 local terms energy: -141.209729 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -531.544429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.544429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.357765 (E_RNA) where: Base-Base interactions energy: -398.504 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.030 local terms energy: -133.823818 where: bonds (distance) C4'-P energy: -8.804 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -488.670041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.670041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.229298 (E_RNA) where: Base-Base interactions energy: -362.396 where: short stacking energy: -128.701 Base-Backbone interact. energy: 0.441 local terms energy: -130.274601 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -38.792 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -587.648606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.648606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670132 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.007 local terms energy: -151.128417 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -589.794900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.794900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.997023 (E_RNA) where: Base-Base interactions energy: -427.697 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.000 local terms energy: -162.299903 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.810 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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -584.373908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.668297 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.049 local terms energy: -163.101197 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -579.505742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.505742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.704250 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.042 local terms energy: -153.970259 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.848 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: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -567.474256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.474256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979149 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.165 local terms energy: -142.022112 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -560.767753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.767753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.580263 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.182 local terms energy: -142.872852 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -558.622656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.048288 (E_RNA) where: Base-Base interactions energy: -415.410 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.013 local terms energy: -143.625333 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -538.329800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.329800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.809483 (E_RNA) where: Base-Base interactions energy: -391.425 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.722 local terms energy: -146.663041 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -541.146704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.146704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.544370 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.005 local terms energy: -144.335128 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -459.434810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.434810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.041798 (E_RNA) where: Base-Base interactions energy: -328.720 where: short stacking energy: -119.832 Base-Backbone interact. energy: -0.099 local terms energy: -133.222796 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -595.355612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.499101 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.001 local terms energy: -164.008216 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -595.872661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.872661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.043127 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.211 local terms energy: -161.197254 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -590.807441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.807441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.947888 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.001 local terms energy: -160.260290 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -576.208944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.208944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294812 (E_RNA) where: Base-Base interactions energy: -418.887 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.157 local terms energy: -157.746323 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -568.832329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.203234 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.006 local terms energy: -157.813811 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -575.433732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.433732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004891 (E_RNA) where: Base-Base interactions energy: -419.948 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.004 local terms energy: -156.053773 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -549.743706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.743706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.258166 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.293 local terms energy: -144.882462 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -4.146 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -553.680689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.680689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107574 (E_RNA) where: Base-Base interactions energy: -404.791 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.008 local terms energy: -149.308588 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -544.880795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.880795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328717 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.007 local terms energy: -144.554030 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -450.608914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.608914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.499006 (E_RNA) where: Base-Base interactions energy: -336.128 where: short stacking energy: -123.462 Base-Backbone interact. energy: -0.192 local terms energy: -117.178943 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 2.890 (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: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -590.019489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.019489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.243566 (E_RNA) where: Base-Base interactions energy: -435.755 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.004 local terms energy: -154.484226 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -593.600860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.600860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.910210 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.124 local terms energy: -159.838923 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -578.448726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.448726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.783862 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.005 local terms energy: -149.353464 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -558.202254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.202254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.311819 (E_RNA) where: Base-Base interactions energy: -408.832 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.002 local terms energy: -149.478221 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -47.905 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: 333 Temperature: 1.100000 Total energy: -572.687226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.853987 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.001 local terms energy: -152.072849 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.099 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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -550.931909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.931909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.990815 (E_RNA) where: Base-Base interactions energy: -397.497 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.016 local terms energy: -154.478322 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.006 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: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -550.069780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.069780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.268341 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.012 local terms energy: -141.871942 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -552.678770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.678770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.391143 (E_RNA) where: Base-Base interactions energy: -399.971 where: short stacking energy: -155.101 Base-Backbone interact. energy: 0.583 local terms energy: -155.002917 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -547.218510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.218510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.537021 (E_RNA) where: Base-Base interactions energy: -396.791 where: short stacking energy: -148.378 Base-Backbone interact. energy: -0.009 local terms energy: -150.736718 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -446.144009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.144009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.482943 (E_RNA) where: Base-Base interactions energy: -341.017 where: short stacking energy: -120.804 Base-Backbone interact. energy: -0.017 local terms energy: -108.448911 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -587.302969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.302969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.407119 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.292 local terms energy: -160.116634 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -581.760906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.760906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.159252 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.001 local terms energy: -154.319001 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -49.890 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: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -583.347503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.347503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.559989 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.005 local terms energy: -153.138310 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -51.470 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: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -565.559858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.559858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.156355 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.026 local terms energy: -152.149457 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -563.571529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.571529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.972340 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.001 local terms energy: -151.704569 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -559.467976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.467976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.634665 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.001 local terms energy: -144.412061 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -50.332 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: 334 Temperature: 1.200000 Total energy: -529.526013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.526013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.915721 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.087 local terms energy: -131.713775 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -547.436558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.436558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.046050 (E_RNA) where: Base-Base interactions energy: -405.319 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.009 local terms energy: -142.718769 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -545.571351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.571351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.705956 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.001 local terms energy: -144.483023 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -452.866979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.866979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.533415 (E_RNA) where: Base-Base interactions energy: -322.629 where: short stacking energy: -121.435 Base-Backbone interact. energy: 1.794 local terms energy: -136.698550 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -35.296 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -582.558446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.558446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.713713 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.006 local terms energy: -148.006264 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -590.049389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.049389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.539595 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.001 local terms energy: -165.642491 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -579.661257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.661257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.918772 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.041 local terms energy: -150.252304 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -575.356512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.356512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.592395 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.299 local terms energy: -145.195291 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -566.115960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.115960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.414168 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.010 local terms energy: -153.516564 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -560.019780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.292357 (E_RNA) where: Base-Base interactions energy: -409.647 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.002 local terms energy: -150.643311 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.677 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: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -557.389791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.389791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207228 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.003 local terms energy: -147.444399 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -550.396886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.396886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.566011 (E_RNA) where: Base-Base interactions energy: -406.608 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.289 local terms energy: -143.668390 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -48.292 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: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -540.785808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.785808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.182331 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -152.620 Base-Backbone interact. energy: -0.015 local terms energy: -138.843393 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -49.116 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -484.345096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.345096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.998118 (E_RNA) where: Base-Base interactions energy: -357.366 where: short stacking energy: -135.862 Base-Backbone interact. energy: 0.156 local terms energy: -129.788645 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -592.681520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.681520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.108562 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.001 local terms energy: -161.237376 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -575.774304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.774304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.869349 (E_RNA) where: Base-Base interactions energy: -420.370 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.009 local terms energy: -155.490182 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.292 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: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -588.524900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.524900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.594053 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.575 local terms energy: -158.296595 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -580.098353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.098353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.171969 (E_RNA) where: Base-Base interactions energy: -430.938 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.007 local terms energy: -149.226680 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -49.619 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: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -566.736015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.736015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.429325 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.001 local terms energy: -148.454472 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -550.869184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.869184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.398288 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.001 local terms energy: -147.479471 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -46.372 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: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -550.297269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.297269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.771230 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.022 local terms energy: -137.702894 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -542.101246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.101246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.461286 (E_RNA) where: Base-Base interactions energy: -399.121 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.002 local terms energy: -143.339247 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -493.830552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.830552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.403890 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -131.240 Base-Backbone interact. energy: -0.134 local terms energy: -131.273887 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -522.564997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.564997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.078919 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.013 local terms energy: -137.398354 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -45.900 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -595.245366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521921 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.576 local terms energy: -174.700692 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -580.114000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.114000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.212846 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.297 local terms energy: -158.590753 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -586.806941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.806941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.224517 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.000 local terms energy: -164.382175 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -576.833113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.367666 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.002 local terms energy: -151.877763 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -565.996745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.222066 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.413 local terms energy: -148.251277 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -49.204 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: 337 Temperature: 1.150000 Total energy: -562.540716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.540716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.814035 (E_RNA) where: Base-Base interactions energy: -415.614 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.002 local terms energy: -148.277188 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -548.937667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.937667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.366725 (E_RNA) where: Base-Base interactions energy: -402.321 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.003 local terms energy: -147.113675 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.429 (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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -494.944818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.944818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.184558 (E_RNA) where: Base-Base interactions energy: -369.126 where: short stacking energy: -133.303 Base-Backbone interact. energy: 4.550 local terms energy: -133.608892 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -537.484637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.484637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.055046 (E_RNA) where: Base-Base interactions energy: -398.794 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.000 local terms energy: -139.260561 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -527.900826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.900826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.185358 (E_RNA) where: Base-Base interactions energy: -397.128 where: short stacking energy: -149.797 Base-Backbone interact. energy: -0.001 local terms energy: -131.056516 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -46.145 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: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -594.958625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.958625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.196256 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.000 local terms energy: -165.068776 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -52.247 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: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -592.252292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.252292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.466354 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.162 local terms energy: -163.125454 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -584.110843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185176 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.001 local terms energy: -159.559229 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.374 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: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -576.913688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.913688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229480 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.280 local terms energy: -144.607397 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -567.726737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.726737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184885 (E_RNA) where: Base-Base interactions energy: -419.990 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.578 local terms energy: -147.616783 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -567.817775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.817775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.034240 (E_RNA) where: Base-Base interactions energy: -418.233 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.003 local terms energy: -149.798457 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -553.375543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.375543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.675059 (E_RNA) where: Base-Base interactions energy: -403.542 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.161 local terms energy: -149.971707 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.092 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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -501.077010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.077010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.020977 (E_RNA) where: Base-Base interactions energy: -374.080 where: short stacking energy: -138.338 Base-Backbone interact. energy: 0.693 local terms energy: -131.633989 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -36.112 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -528.110265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.110265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.109622 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.041 local terms energy: -141.990899 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -48.802 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -509.141746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.141746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.164212 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -145.164 Base-Backbone interact. energy: -0.001 local terms energy: -129.911704 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -599.194267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.194267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.380769 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -169.942 Base-Backbone interact. energy: 1.797 local terms energy: -162.115395 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.302 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: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -595.933220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.242305 (E_RNA) where: Base-Base interactions energy: -431.611 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.000 local terms energy: -164.630596 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -583.688195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.688195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.767525 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.001 local terms energy: -155.449683 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -584.009885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.009885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207173 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.344 local terms energy: -159.946301 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -47.793 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: 339 Temperature: 1.100000 Total energy: -580.371333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.075330 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.006 local terms energy: -158.704217 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -564.013176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.013176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.361018 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.004 local terms energy: -145.184170 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.103 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: 339 Temperature: 1.200000 Total energy: -544.291101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.291101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.952644 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.026 local terms energy: -140.443888 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -545.722210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.722210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.526458 (E_RNA) where: Base-Base interactions energy: -397.576 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.005 local terms energy: -148.944944 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -482.996049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.996049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.672732 (E_RNA) where: Base-Base interactions energy: -344.381 where: short stacking energy: -124.739 Base-Backbone interact. energy: 0.917 local terms energy: -141.208390 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -530.693962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.693962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.173028 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.196 local terms energy: -134.794171 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -599.257574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.257574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.398756 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.001 local terms energy: -161.588562 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -591.105808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.292018 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.005 local terms energy: -162.738331 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.061 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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -582.328601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.328601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.471058 (E_RNA) where: Base-Base interactions energy: -418.434 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.002 local terms energy: -164.034786 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -577.317665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.481613 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.006 local terms energy: -156.018986 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.322 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -571.149130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.271571 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.011 local terms energy: -150.248710 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -572.472935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.472935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.792019 (E_RNA) where: Base-Base interactions energy: -422.961 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.280 local terms energy: -150.489834 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -546.789614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.789614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402885 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.051 local terms energy: -143.562460 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -540.053032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.053032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.759482 (E_RNA) where: Base-Base interactions energy: -405.097 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.021 local terms energy: -137.030424 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -538.109591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.109591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.434088 (E_RNA) where: Base-Base interactions energy: -404.477 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.082 local terms energy: -133.875055 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -46.991 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: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -480.427278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.427278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.096154 (E_RNA) where: Base-Base interactions energy: -352.179 where: short stacking energy: -128.172 Base-Backbone interact. energy: 0.484 local terms energy: -131.401682 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -599.075968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.075968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.529964 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.002 local terms energy: -167.458941 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -52.475 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: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -585.167164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.167164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339625 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.003 local terms energy: -152.405841 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -587.129242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.129242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.295584 (E_RNA) where: Base-Base interactions energy: -423.925 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.002 local terms energy: -163.367970 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -585.469786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.469786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.624107 (E_RNA) where: Base-Base interactions energy: -420.357 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.001 local terms energy: -165.265852 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -574.614896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.614896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033202 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.001 local terms energy: -158.504865 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -559.957851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.134675 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.576 local terms energy: -149.874634 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -561.143851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.143851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398706 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.122 local terms energy: -148.645444 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -47.030 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: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -549.763964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.763964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.987626 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -149.599 Base-Backbone interact. energy: -0.239 local terms energy: -146.402298 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -536.029839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.029839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.374713 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.001 local terms energy: -127.642863 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -474.097655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.097655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.725502 (E_RNA) where: Base-Base interactions energy: -347.276 where: short stacking energy: -132.850 Base-Backbone interact. energy: 0.818 local terms energy: -130.266635 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -600.638337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.638337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.994255 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.123 local terms energy: -168.476982 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -587.428418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.428418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459185 (E_RNA) where: Base-Base interactions energy: -432.594 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.006 local terms energy: -155.399462 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -589.466417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.466417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.690552 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.006 local terms energy: -158.879557 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -581.400098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.400098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.102075 (E_RNA) where: Base-Base interactions energy: -422.300 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.000 local terms energy: -159.801375 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -563.738271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.738271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.906577 (E_RNA) where: Base-Base interactions energy: -409.959 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.126 local terms energy: -154.820919 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.034 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: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -566.192073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.192073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906219 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.003 local terms energy: -153.558975 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -579.596151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.596151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.682626 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.002 local terms energy: -154.186578 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -556.881549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.271377 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.004 local terms energy: -148.087950 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -49.208 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: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -533.791869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.791869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.931247 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.003 local terms energy: -131.199505 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -49.535 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: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -482.511153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.511153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.410400 (E_RNA) where: Base-Base interactions energy: -351.031 where: short stacking energy: -131.006 Base-Backbone interact. energy: 0.411 local terms energy: -133.790241 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -38.898 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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -593.474157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.831055 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.133 local terms energy: -166.135895 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -587.847409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.847409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005255 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.000 local terms energy: -165.675682 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -573.651305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.651305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.960555 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -157.860 Base-Backbone interact. energy: -0.001 local terms energy: -156.755245 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.646 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: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -579.491337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.491337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.887000 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.004 local terms energy: -153.654845 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -573.272567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.272567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.619149 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.002 local terms energy: -145.813684 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -567.384275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.384275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973180 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.043 local terms energy: -155.113047 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -571.043526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.043526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.742414 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.137 local terms energy: -153.983717 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.697 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: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -548.383413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.383413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.828018 (E_RNA) where: Base-Base interactions energy: -401.921 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.127 local terms energy: -146.780132 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -50.100 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -546.152397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.152397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.526006 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.066 local terms energy: -144.996250 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -49.344 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: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -447.785295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.785295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.585834 (E_RNA) where: Base-Base interactions energy: -338.839 where: short stacking energy: -120.566 Base-Backbone interact. energy: -0.246 local terms energy: -112.500822 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -602.408978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.408978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.726886 (E_RNA) where: Base-Base interactions energy: -431.014 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.001 local terms energy: -171.711975 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -594.577375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.831616 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.148 local terms energy: -164.620002 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -578.352991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.352991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114058 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.002 local terms energy: -164.031301 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -52.894 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -572.386282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.386282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743833 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.011 local terms energy: -156.779958 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -570.144062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.272846 (E_RNA) where: Base-Base interactions energy: -425.623 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.004 local terms energy: -144.646525 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -571.383514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.383514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.830046 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -159.611 Base-Backbone interact. energy: 0.270 local terms energy: -157.996948 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -555.495269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018588 (E_RNA) where: Base-Base interactions energy: -405.867 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.002 local terms energy: -150.149342 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -553.931414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.931414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.953640 (E_RNA) where: Base-Base interactions energy: -406.639 where: short stacking energy: -157.018 Base-Backbone interact. energy: 0.425 local terms energy: -147.739179 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -49.685 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -551.242851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.676557 (E_RNA) where: Base-Base interactions energy: -403.302 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.002 local terms energy: -148.372540 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -444.796839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.796839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.696560 (E_RNA) where: Base-Base interactions energy: -342.538 where: short stacking energy: -123.434 Base-Backbone interact. energy: 3.633 local terms energy: -106.791485 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -597.095934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.095934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414545 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.004 local terms energy: -165.190369 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -594.175407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.296522 (E_RNA) where: Base-Base interactions energy: -430.561 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.000 local terms energy: -163.734934 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -49.772 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: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -588.827536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.827536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.043509 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.002 local terms energy: -159.064376 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -50.717 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -580.528993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.528993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.720610 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.241 local terms energy: -153.818567 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -51.009 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -573.369438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.369438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836495 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.890 local terms energy: -153.910953 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -558.483740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.483740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.968455 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.023 local terms energy: -153.468527 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -558.105857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.105857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445517 (E_RNA) where: Base-Base interactions energy: -419.574 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.042 local terms energy: -138.829310 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -49.196 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -552.663623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.663623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.033588 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.589 local terms energy: -151.176283 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -538.311500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.311500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.981126 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.001 local terms energy: -132.552196 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -442.351164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.351164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.119243 (E_RNA) where: Base-Base interactions energy: -321.829 where: short stacking energy: -117.091 Base-Backbone interact. energy: -0.214 local terms energy: -127.076359 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -599.925652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.094362 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.000 local terms energy: -169.114513 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -591.121804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.121804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.284431 (E_RNA) where: Base-Base interactions energy: -429.246 where: short stacking energy: -159.204 Base-Backbone interact. energy: -1.069 local terms energy: -160.969887 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.906 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: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -585.276892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.276892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.639704 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.001 local terms energy: -160.066422 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -51.213 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: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -584.072943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.072943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.695242 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.306 local terms energy: -162.564341 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -574.212357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.566081 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.001 local terms energy: -156.248339 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -564.672325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.672325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.995862 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.003 local terms energy: -148.992589 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -562.094466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.094466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.370520 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -151.261 Base-Backbone interact. energy: -0.000 local terms energy: -152.026066 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -552.477337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.477337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.060664 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.001 local terms energy: -152.001840 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -532.319761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.319761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.737703 (E_RNA) where: Base-Base interactions energy: -392.659 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.007 local terms energy: -140.071321 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -44.348 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -438.705004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.705004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.536710 (E_RNA) where: Base-Base interactions energy: -326.189 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.441 local terms energy: -116.906360 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -598.568757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.568757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.012867 (E_RNA) where: Base-Base interactions energy: -432.741 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.002 local terms energy: -166.270494 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -51.291 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: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -593.168248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.168248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361938 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.002 local terms energy: -170.368965 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -584.108948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.108948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.454464 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.280 local terms energy: -151.932545 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -572.676067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.676067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.794203 (E_RNA) where: Base-Base interactions energy: -421.449 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.290 local terms energy: -151.054897 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -576.330790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756493 (E_RNA) where: Base-Base interactions energy: -416.543 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.001 local terms energy: -160.212633 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -48.867 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: 347 Temperature: 1.150000 Total energy: -563.740142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.740142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010013 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -159.240 Base-Backbone interact. energy: -0.281 local terms energy: -136.932864 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -560.454235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.454235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.061452 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.044 local terms energy: -148.399152 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -50.381 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: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -558.917152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.917152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.787682 (E_RNA) where: Base-Base interactions energy: -413.162 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.030 local terms energy: -147.555400 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -559.808672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.808672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.221432 (E_RNA) where: Base-Base interactions energy: -400.039 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.043 local terms energy: -160.139398 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -459.899744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.899744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.149269 (E_RNA) where: Base-Base interactions energy: -348.585 where: short stacking energy: -125.347 Base-Backbone interact. energy: 3.756 local terms energy: -116.320423 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -36.367 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: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -601.509066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.509066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.818880 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.000 local terms energy: -168.314934 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -53.322 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: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -589.320958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.320958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.523554 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.001 local terms energy: -163.960172 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -48.551 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -569.002173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.002173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.149426 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.018 local terms energy: -149.685016 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -576.317756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.317756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.599455 (E_RNA) where: Base-Base interactions energy: -420.093 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.001 local terms energy: -156.505264 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -573.430284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.430284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.864931 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.289 local terms energy: -161.542063 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -546.386756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.386756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.508943 (E_RNA) where: Base-Base interactions energy: -410.520 where: short stacking energy: -153.434 Base-Backbone interact. energy: -0.000 local terms energy: -135.988351 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -44.400 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: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -558.330845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.330845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.779080 (E_RNA) where: Base-Base interactions energy: -406.780 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.042 local terms energy: -151.956552 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -49.612 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: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -546.976500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.976500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.630619 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -153.549 Base-Backbone interact. energy: 0.604 local terms energy: -158.212971 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -49.158 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: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -538.343569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.343569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.377190 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.051 local terms energy: -144.375630 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -473.486813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.486813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.224120 (E_RNA) where: Base-Base interactions energy: -359.281 where: short stacking energy: -138.323 Base-Backbone interact. energy: 2.055 local terms energy: -117.998269 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -600.269600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.269600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.368904 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.001 local terms energy: -165.436180 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -587.955507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.955507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.308308 (E_RNA) where: Base-Base interactions energy: -425.892 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.125 local terms energy: -162.290866 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -48.244 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -586.296864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.296864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.480057 (E_RNA) where: Base-Base interactions energy: -418.043 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.172 local terms energy: -168.264944 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -51.265 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: 349 Temperature: 1.050000 Total energy: -587.159161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.159161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.516674 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.001 local terms energy: -159.636797 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -569.942052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.942052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227832 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.123 local terms energy: -150.926105 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -565.994075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.994075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.196462 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.157 local terms energy: -143.546396 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -543.118204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.118204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.352950 (E_RNA) where: Base-Base interactions energy: -397.665 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.007 local terms energy: -145.680983 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -547.850036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.850036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.856036 (E_RNA) where: Base-Base interactions energy: -405.316 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.019 local terms energy: -143.520757 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -47.062 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: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -532.518179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.518179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.881370 (E_RNA) where: Base-Base interactions energy: -398.133 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.002 local terms energy: -134.746972 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -49.043 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: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -473.280460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.280460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.732101 (E_RNA) where: Base-Base interactions energy: -358.118 where: short stacking energy: -133.657 Base-Backbone interact. energy: 1.781 local terms energy: -119.394918 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -600.030888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.030888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.235394 (E_RNA) where: Base-Base interactions energy: -435.678 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.001 local terms energy: -164.556449 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -51.654 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: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -593.851239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.851239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.952072 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.001 local terms energy: -159.675372 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -583.917067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.917067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.203542 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.001 local terms energy: -150.372878 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -582.063685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.063685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.888570 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.002 local terms energy: -161.169284 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -572.469046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.469046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959472 (E_RNA) where: Base-Base interactions energy: -419.352 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.011 local terms energy: -153.989043 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -568.076924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.076924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.376355 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.003 local terms energy: -155.613808 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -541.862763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.862763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.662439 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.006 local terms energy: -141.133274 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -533.998729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.998729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.551024 (E_RNA) where: Base-Base interactions energy: -402.970 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.193 local terms energy: -131.387997 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -539.680843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.680843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.138896 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.003 local terms energy: -137.621433 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -470.706198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.706198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.175101 (E_RNA) where: Base-Base interactions energy: -343.078 where: short stacking energy: -123.958 Base-Backbone interact. energy: -0.635 local terms energy: -134.462404 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 7.469 (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: 351 Temperature: 0.900000 Total energy: -599.271966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.600877 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.023 local terms energy: -173.920309 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -52.811 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: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -592.447717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.678923 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.001 local terms energy: -164.227768 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.846 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: 351 Temperature: 1.000000 Total energy: -587.754245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.754245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.845956 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.000 local terms energy: -160.180108 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -573.654601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.654601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822330 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.042 local terms energy: -155.079052 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -50.448 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: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -576.728122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.728122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.087251 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.004 local terms energy: -150.497730 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -557.615194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.615194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138731 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.001 local terms energy: -152.575748 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -48.279 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: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -553.694126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.694126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.916690 (E_RNA) where: Base-Base interactions energy: -408.391 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.002 local terms energy: -145.612066 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.223 (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: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -549.408585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.408585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.961868 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.008 local terms energy: -150.871268 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -49.462 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -541.776424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.984769 (E_RNA) where: Base-Base interactions energy: -397.834 where: short stacking energy: -153.056 Base-Backbone interact. energy: 2.093 local terms energy: -146.244013 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -46.942 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -469.447555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.447555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.838169 (E_RNA) where: Base-Base interactions energy: -362.426 where: short stacking energy: -135.662 Base-Backbone interact. energy: -0.280 local terms energy: -113.132448 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -597.892645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.892645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.010905 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.000 local terms energy: -172.197938 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.812 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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -598.958982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.958982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.443182 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.001 local terms energy: -168.316033 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -589.774020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.774020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.970554 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.001 local terms energy: -159.025608 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.684 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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -571.805235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.074506 (E_RNA) where: Base-Base interactions energy: -418.440 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.575 local terms energy: -153.059517 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -571.182816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.182816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.612952 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.002 local terms energy: -148.692557 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -50.396 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: 352 Temperature: 1.150000 Total energy: -556.996910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.996910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.297825 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.005 local terms energy: -137.647369 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -556.640630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038766 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.008 local terms energy: -152.653334 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -556.764889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.764889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960289 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -153.347 Base-Backbone interact. energy: -0.000 local terms energy: -151.784145 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -553.732491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.732491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.926933 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -158.639 Base-Backbone interact. energy: -0.006 local terms energy: -149.318921 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.097 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: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -479.568250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.568250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.669591 (E_RNA) where: Base-Base interactions energy: -345.934 where: short stacking energy: -129.068 Base-Backbone interact. energy: 0.414 local terms energy: -136.150412 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -591.825584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017418 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.240 local terms energy: -159.039384 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.162 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: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -591.102268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.102268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.195493 (E_RNA) where: Base-Base interactions energy: -433.716 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.002 local terms energy: -157.478376 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.886817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.886817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.014081 (E_RNA) where: Base-Base interactions energy: -430.220 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.414 local terms energy: -159.379944 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -49.839 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -582.120827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.120827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.321099 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.020 local terms energy: -164.489303 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -48.133 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -570.426666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.426666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.736029 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.006 local terms energy: -153.489202 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -51.165 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: 353 Temperature: 1.150000 Total energy: -571.232317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.232317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416914 (E_RNA) where: Base-Base interactions energy: -410.941 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.156 local terms energy: -160.828017 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -544.064890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.064890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.386617 (E_RNA) where: Base-Base interactions energy: -401.939 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.023 local terms energy: -142.424887 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -47.631 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -549.785789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.785789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206206 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -154.090 Base-Backbone interact. energy: -0.001 local terms energy: -146.398719 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -48.653 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -552.073018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.073018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.529287 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.000 local terms energy: -146.146300 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -47.380 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: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -469.373242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.373242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.928347 (E_RNA) where: Base-Base interactions energy: -343.108 where: short stacking energy: -124.381 Base-Backbone interact. energy: -0.977 local terms energy: -127.843014 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -39.766 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: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -594.354345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.354345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.485975 (E_RNA) where: Base-Base interactions energy: -434.262 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.001 local terms energy: -160.222259 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.965 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -585.819678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.819678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043801 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.280 local terms energy: -155.373068 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.873 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -583.120338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.120338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.259713 (E_RNA) where: Base-Base interactions energy: -433.593 where: short stacking energy: -170.963 Base-Backbone interact. energy: -0.239 local terms energy: -149.428207 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -51.138 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: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -576.105272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.105272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326502 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.001 local terms energy: -155.855972 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -578.255582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.255582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.371761 (E_RNA) where: Base-Base interactions energy: -431.824 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.001 local terms energy: -146.547538 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -557.028869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.028869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.473785 (E_RNA) where: Base-Base interactions energy: -408.813 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.026 local terms energy: -148.634399 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -546.091649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.091649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.627924 (E_RNA) where: Base-Base interactions energy: -408.206 where: short stacking energy: -152.163 Base-Backbone interact. energy: -0.001 local terms energy: -138.420538 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -540.791704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.791704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.463839 (E_RNA) where: Base-Base interactions energy: -398.199 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.293 local terms energy: -143.082082 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -547.074897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.074897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.569949 (E_RNA) where: Base-Base interactions energy: -401.086 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.003 local terms energy: -146.480688 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -46.827 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: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -472.524066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.524066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.499426 (E_RNA) where: Base-Base interactions energy: -358.519 where: short stacking energy: -129.815 Base-Backbone interact. energy: -0.452 local terms energy: -116.528209 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 2.975 (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: 355 Temperature: 0.900000 Total energy: -595.307409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.307409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.496825 (E_RNA) where: Base-Base interactions energy: -434.869 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.001 local terms energy: -160.626785 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.586 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: 355 Temperature: 0.950000 Total energy: -592.897175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.897175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.161138 (E_RNA) where: Base-Base interactions energy: -428.324 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.001 local terms energy: -164.835935 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -52.095 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -585.056866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.056866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.317004 (E_RNA) where: Base-Base interactions energy: -429.190 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.002 local terms energy: -156.124769 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -566.547504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.547504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.992320 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.044 local terms energy: -147.908094 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -576.370065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.370065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.573628 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.004 local terms energy: -159.814374 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -49.724 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: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -556.041756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.041756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.102476 (E_RNA) where: Base-Base interactions energy: -404.276 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.013 local terms energy: -152.813256 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -557.439283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.439283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.685564 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.323 local terms energy: -148.775059 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -49.650 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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -548.844484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.844484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.004382 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.001 local terms energy: -142.002351 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -50.245 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -535.255363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.255363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.870971 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.018 local terms energy: -128.388847 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -448.982574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.982574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.711020 (E_RNA) where: Base-Base interactions energy: -332.320 where: short stacking energy: -119.818 Base-Backbone interact. energy: -0.673 local terms energy: -121.718001 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 5.728 (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: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -600.324566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.324566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908726 (E_RNA) where: Base-Base interactions energy: -439.119 where: short stacking energy: -176.939 Base-Backbone interact. energy: -0.000 local terms energy: -161.788924 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.405 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: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -585.028728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.028728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862032 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.014 local terms energy: -162.492473 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -578.491880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.491880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.850532 (E_RNA) where: Base-Base interactions energy: -417.603 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.003 local terms energy: -161.244773 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -51.187 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: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -575.233295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.418195 (E_RNA) where: Base-Base interactions energy: -423.190 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.001 local terms energy: -152.227799 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -571.161982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.161982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.350322 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.001 local terms energy: -146.810932 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -569.331144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.331144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.753540 (E_RNA) where: Base-Base interactions energy: -424.378 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.002 local terms energy: -145.373575 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.253 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: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -562.055471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.055471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.749241 (E_RNA) where: Base-Base interactions energy: -415.281 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.217 local terms energy: -147.250904 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -48.248 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: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -538.513157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.513157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.625186 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.026 local terms energy: -138.244254 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -550.018429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.018429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.833703 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.009 local terms energy: -146.837190 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -473.010666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.010666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.513826 (E_RNA) where: Base-Base interactions energy: -353.833 where: short stacking energy: -126.789 Base-Backbone interact. energy: -0.028 local terms energy: -121.182199 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 1.503 (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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -600.114915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.272144 (E_RNA) where: Base-Base interactions energy: -436.922 where: short stacking energy: -168.783 Base-Backbone interact. energy: -0.001 local terms energy: -163.349416 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -591.123493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.303775 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.005 local terms energy: -162.341550 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -575.018799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.018799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840996 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.122 local terms energy: -149.882186 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -48.014 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: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -573.228122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.228122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.499046 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -157.650 Base-Backbone interact. energy: -0.292 local terms energy: -150.647549 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -51.312 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: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -569.572721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.572721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.705454 (E_RNA) where: Base-Base interactions energy: -422.214 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.004 local terms energy: -147.487549 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.878 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: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -560.881570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.881570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.048097 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.001 local terms energy: -145.520336 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -48.515 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -565.654566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.654566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.923136 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -160.742 Base-Backbone interact. energy: -0.001 local terms energy: -152.997966 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -48.119 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: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -548.188041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.783258 (E_RNA) where: Base-Base interactions energy: -408.995 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.000 local terms energy: -139.787467 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -518.976588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.976588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.532540 (E_RNA) where: Base-Base interactions energy: -396.389 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.023 local terms energy: -123.120390 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -486.118040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.118040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.695757 (E_RNA) where: Base-Base interactions energy: -358.772 where: short stacking energy: -136.422 Base-Backbone interact. energy: 1.941 local terms energy: -131.955207 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -595.168054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.168054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273509 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.786 local terms energy: -164.570477 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -52.489 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -595.310605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.310605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554238 (E_RNA) where: Base-Base interactions energy: -430.104 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.001 local terms energy: -165.449157 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -50.268 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: 358 Temperature: 1.000000 Total energy: -580.940272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.940272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120533 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.002 local terms energy: -149.507071 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -50.037 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: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -568.094574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.094574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.331434 (E_RNA) where: Base-Base interactions energy: -423.488 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.001 local terms energy: -144.924053 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -572.666721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.666721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.237323 (E_RNA) where: Base-Base interactions energy: -410.384 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.001 local terms energy: -162.852291 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.397 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: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -553.808855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.808855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.390009 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.002 local terms energy: -145.876664 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.631 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -559.245391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.245391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.422870 (E_RNA) where: Base-Base interactions energy: -421.556 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.123 local terms energy: -137.743875 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -48.218 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: 358 Temperature: 1.250000 Total energy: -550.390505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.390505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.839657 (E_RNA) where: Base-Base interactions energy: -405.354 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.008 local terms energy: -145.478033 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -514.622225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.622225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.741121 (E_RNA) where: Base-Base interactions energy: -388.054 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.422 local terms energy: -126.265424 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -482.424175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.424175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.014848 (E_RNA) where: Base-Base interactions energy: -374.695 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.233 local terms energy: -111.536706 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -596.311750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.421730 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.003 local terms energy: -164.716947 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -596.291104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.291104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.654745 (E_RNA) where: Base-Base interactions energy: -429.868 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.002 local terms energy: -166.889350 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -581.725818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.725818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.978739 (E_RNA) where: Base-Base interactions energy: -423.126 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.008 local terms energy: -158.845413 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -589.372176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.372176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.651330 (E_RNA) where: Base-Base interactions energy: -419.412 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.000 local terms energy: -170.238605 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -568.455847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.455847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889574 (E_RNA) where: Base-Base interactions energy: -415.822 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.157 local terms energy: -152.910014 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -558.368554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.368554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.930659 (E_RNA) where: Base-Base interactions energy: -399.848 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.001 local terms energy: -159.081991 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.378 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: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -560.214304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.214304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.642072 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.124 local terms energy: -143.877102 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -540.465853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.465853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.102931 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.008 local terms energy: -143.139113 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -48.221 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: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -541.114591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.114591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435300 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.007 local terms energy: -129.477093 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.238 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: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -484.791722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.791722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.641445 (E_RNA) where: Base-Base interactions energy: -353.234 where: short stacking energy: -128.490 Base-Backbone interact. energy: 1.630 local terms energy: -138.009970 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.972 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -596.494776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.494776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.682840 (E_RNA) where: Base-Base interactions energy: -429.175 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.042 local terms energy: -167.465555 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -591.493093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667892 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.002 local terms energy: -159.826833 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -589.725151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.953558 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.007 local terms energy: -159.552837 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -573.709024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.709024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.875646 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.158 local terms energy: -160.570150 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.316 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: 360 Temperature: 1.100000 Total energy: -567.673502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.673502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.045821 (E_RNA) where: Base-Base interactions energy: -425.579 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.185 local terms energy: -142.282051 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -565.163670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.432828 (E_RNA) where: Base-Base interactions energy: -412.309 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.156 local terms energy: -152.967097 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -552.722037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.722037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.981419 (E_RNA) where: Base-Base interactions energy: -406.912 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.167 local terms energy: -145.902238 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -542.818489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.818489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.278309 (E_RNA) where: Base-Base interactions energy: -407.700 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.004 local terms energy: -135.910425 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -549.974086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.974086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.146385 (E_RNA) where: Base-Base interactions energy: -409.020 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.002 local terms energy: -141.587911 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -481.885432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.885432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.365167 (E_RNA) where: Base-Base interactions energy: -352.271 where: short stacking energy: -125.084 Base-Backbone interact. energy: -0.100 local terms energy: -131.323192 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -597.893904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.893904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.243947 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.002 local terms energy: -164.890260 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -593.407460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699576 (E_RNA) where: Base-Base interactions energy: -427.266 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.002 local terms energy: -166.432256 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.177 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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -576.626281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.899536 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.002 local terms energy: -150.967262 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -582.680235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.680235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.779409 (E_RNA) where: Base-Base interactions energy: -421.826 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.001 local terms energy: -160.952257 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -560.272328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.272328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.211351 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.215 local terms energy: -152.574944 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -549.107263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.107263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.250268 (E_RNA) where: Base-Base interactions energy: -409.503 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.001 local terms energy: -139.746155 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -50.539 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: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -549.235108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.235108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043835 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.168 local terms energy: -149.322893 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -544.345218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.345218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.657458 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.047 local terms energy: -136.019621 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -543.049262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.049262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.437777 (E_RNA) where: Base-Base interactions energy: -397.951 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.010 local terms energy: -145.683400 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -497.182424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.182424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.016624 (E_RNA) where: Base-Base interactions energy: -379.545 where: short stacking energy: -138.353 Base-Backbone interact. energy: 1.002 local terms energy: -121.179849 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -594.604984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.863648 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.003 local terms energy: -159.715337 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -593.786450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.786450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.857922 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.001 local terms energy: -160.888083 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -580.545818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.545818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.632132 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.042 local terms energy: -161.472404 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -575.938437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.938437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.251531 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.042 local terms energy: -161.781455 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.841 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: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -578.706682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.706682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.162972 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.001 local terms energy: -154.788557 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -47.839 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -578.183442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.183442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.978962 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.001 local terms energy: -157.316118 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -556.924523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.317399 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.010 local terms energy: -146.747740 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -546.172102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.172102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.402844 (E_RNA) where: Base-Base interactions energy: -408.303 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.031 local terms energy: -138.068296 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -484.740276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.740276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.464170 (E_RNA) where: Base-Base interactions energy: -354.243 where: short stacking energy: -136.553 Base-Backbone interact. energy: -0.721 local terms energy: -131.769910 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -534.434485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.434485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.375255 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.032 local terms energy: -133.850956 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -47.586 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: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -598.078651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.078651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.290078 (E_RNA) where: Base-Base interactions energy: -432.612 where: short stacking energy: -171.608 Base-Backbone interact. energy: -0.001 local terms energy: -165.677788 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -51.896 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: 363 Temperature: 0.950000 Total energy: -595.935466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.935466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.059281 (E_RNA) where: Base-Base interactions energy: -428.490 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.122 local terms energy: -167.447099 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -48.544 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: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -596.202954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.557240 (E_RNA) where: Base-Base interactions energy: -423.154 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.000 local terms energy: -173.403393 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -570.857238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.012837 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.576 local terms energy: -159.184947 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -570.055434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.055434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.359174 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.008 local terms energy: -144.360489 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -570.873278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.873278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371372 (E_RNA) where: Base-Base interactions energy: -414.437 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.001 local terms energy: -156.933014 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -546.616001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.616001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.797326 (E_RNA) where: Base-Base interactions energy: -401.622 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.000 local terms energy: -145.174586 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -563.516556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867360 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.280 local terms energy: -149.266842 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.659 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: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -489.883395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.883395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.935875 (E_RNA) where: Base-Base interactions energy: -375.872 where: short stacking energy: -138.077 Base-Backbone interact. energy: 0.187 local terms energy: -115.715920 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -537.305078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.305078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.817341 (E_RNA) where: Base-Base interactions energy: -399.482 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.002 local terms energy: -138.333606 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -47.836 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: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -601.403357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.403357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701956 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.003 local terms energy: -167.092834 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -594.254235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.254235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.631614 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.002 local terms energy: -156.622174 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -583.186435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.444063 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.632 local terms energy: -160.759692 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -581.620065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.998647 (E_RNA) where: Base-Base interactions energy: -421.830 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.000 local terms energy: -160.168620 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -50.121 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -565.456148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.456148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.311692 (E_RNA) where: Base-Base interactions energy: -423.926 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.006 local terms energy: -142.379313 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -562.528072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.528072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762247 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -158.803 Base-Backbone interact. energy: 1.469 local terms energy: -149.348105 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -50.882 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: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -556.152413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.152413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.494131 (E_RNA) where: Base-Base interactions energy: -409.668 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.003 local terms energy: -146.823610 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -544.440992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.440992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.546663 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -142.553 Base-Backbone interact. energy: -0.124 local terms energy: -148.324388 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -46.322 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -552.351417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.351417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.656900 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.016 local terms energy: -140.870147 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -50.153 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: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -479.305083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.305083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.654900 (E_RNA) where: Base-Base interactions energy: -370.899 where: short stacking energy: -140.998 Base-Backbone interact. energy: 3.524 local terms energy: -114.472104 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -600.644039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.644039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.057739 (E_RNA) where: Base-Base interactions energy: -440.317 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.045 local terms energy: -160.695502 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.420 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: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -586.167123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.167123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627642 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.007 local terms energy: -165.323812 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -586.922094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.922094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.213516 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.002 local terms energy: -165.204400 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -579.194886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.194886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.558909 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.001 local terms energy: -160.390196 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -565.870070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382927 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.000 local terms energy: -151.810307 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.956 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: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -565.636167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.636167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.294213 (E_RNA) where: Base-Base interactions energy: -403.039 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.001 local terms energy: -163.254693 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -49.288 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: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -560.057840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.057840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.217103 (E_RNA) where: Base-Base interactions energy: -406.544 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.014 local terms energy: -153.659230 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -553.707463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.707463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.884563 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.003 local terms energy: -154.653355 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -548.045563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.045563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.470816 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.007 local terms energy: -128.262660 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -48.877 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: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -474.736015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.736015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.209459 (E_RNA) where: Base-Base interactions energy: -347.367 where: short stacking energy: -130.548 Base-Backbone interact. energy: 0.408 local terms energy: -129.873583 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -601.198274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.198274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.405560 (E_RNA) where: Base-Base interactions energy: -430.907 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.001 local terms energy: -170.498147 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -51.404 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: 366 Temperature: 0.950000 Total energy: -593.674087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.674087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.872467 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.194 local terms energy: -164.927143 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -585.451823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.451823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587485 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.001 local terms energy: -169.851322 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -581.077911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.077911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.552802 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.001 local terms energy: -167.322325 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -574.400435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.400435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.857955 (E_RNA) where: Base-Base interactions energy: -415.513 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.863 local terms energy: -158.482015 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -556.177940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.177940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724053 (E_RNA) where: Base-Base interactions energy: -414.059 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.289 local terms energy: -144.315256 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -558.892728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.589727 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.156 local terms energy: -149.597625 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -546.773967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.017150 (E_RNA) where: Base-Base interactions energy: -400.628 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.001 local terms energy: -146.387761 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -546.081506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.081506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.617972 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -157.969 Base-Backbone interact. energy: -0.003 local terms energy: -142.361459 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -502.643139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.643139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.104616 (E_RNA) where: Base-Base interactions energy: -372.936 where: short stacking energy: -136.488 Base-Backbone interact. energy: 2.272 local terms energy: -133.440714 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -36.108 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: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -599.543151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.543151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.829729 (E_RNA) where: Base-Base interactions energy: -438.355 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.631 local terms energy: -161.446164 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -589.425374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.425374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.774932 (E_RNA) where: Base-Base interactions energy: -430.204 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.000 local terms energy: -159.570530 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -51.736 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: 367 Temperature: 1.000000 Total energy: -581.369140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.369140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.619795 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.042 local terms energy: -157.223994 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -573.301714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.301714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.628198 (E_RNA) where: Base-Base interactions energy: -418.841 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.001 local terms energy: -154.786645 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -560.991514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.991514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.118244 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.001 local terms energy: -147.690507 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.257 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: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -548.029608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.029608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.622857 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.019 local terms energy: -143.038900 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -559.910908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.910908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.206712 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.000 local terms energy: -154.309455 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -554.781290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.781290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.041086 (E_RNA) where: Base-Base interactions energy: -410.681 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.002 local terms energy: -145.024514 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -530.526105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.526105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.331372 (E_RNA) where: Base-Base interactions energy: -393.147 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.602 local terms energy: -137.583194 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -46.350 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -499.639837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.639837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.906687 (E_RNA) where: Base-Base interactions energy: -376.646 where: short stacking energy: -141.879 Base-Backbone interact. energy: -0.004 local terms energy: -125.350139 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -592.920271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368398 (E_RNA) where: Base-Base interactions energy: -426.473 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.243 local terms energy: -166.652577 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -52.703 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: 368 Temperature: 0.950000 Total energy: -590.925055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.925055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.105912 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.001 local terms energy: -160.936560 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -579.267367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.564288 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.002 local terms energy: -150.388590 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -573.264215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.264215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737948 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.004 local terms energy: -149.204405 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -567.768119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.768119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.296925 (E_RNA) where: Base-Base interactions energy: -418.649 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.002 local terms energy: -149.645758 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -558.089506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267957 (E_RNA) where: Base-Base interactions energy: -406.881 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.577 local terms energy: -150.809935 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -561.762253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.762253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.583377 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.042 local terms energy: -149.220798 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -552.681772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.681772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.028507 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.006 local terms energy: -133.293329 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -534.376810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.376810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.043334 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -146.429 Base-Backbone interact. energy: -0.007 local terms energy: -136.036995 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -476.481528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.481528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.840224 (E_RNA) where: Base-Base interactions energy: -344.595 where: short stacking energy: -125.316 Base-Backbone interact. energy: 1.398 local terms energy: -135.642579 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -601.586601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.586601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742731 (E_RNA) where: Base-Base interactions energy: -440.202 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.002 local terms energy: -161.539382 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -585.208709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.208709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344742 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.007 local terms energy: -160.809442 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -49.389 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: 369 Temperature: 1.000000 Total energy: -579.889728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.889728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.154318 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.006 local terms energy: -159.622646 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -573.705464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.705464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.330908 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.583 local terms energy: -148.772412 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -566.468776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.468776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.104234 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.002 local terms energy: -157.460486 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -561.110050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.110050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.427806 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.414 local terms energy: -148.924884 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -49.129 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -553.060871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.060871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.267383 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.001 local terms energy: -147.922737 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -562.277739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.277739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.656260 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.008 local terms energy: -151.435542 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -525.783748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.783748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.739149 (E_RNA) where: Base-Base interactions energy: -383.183 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.611 local terms energy: -144.402140 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -485.944184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.944184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.525874 (E_RNA) where: Base-Base interactions energy: -358.045 where: short stacking energy: -124.653 Base-Backbone interact. energy: -0.025 local terms energy: -133.558337 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -594.905209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.905209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.072524 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.043 local terms energy: -158.365214 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -49.730 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: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -593.412967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.826152 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.005 local terms energy: -167.513558 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.472 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -590.291437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548242 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.003 local terms energy: -166.167674 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -583.741541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.741541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.884524 (E_RNA) where: Base-Base interactions energy: -427.139 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.014 local terms energy: -156.732024 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -49.413 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: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -571.862752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.862752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.172863 (E_RNA) where: Base-Base interactions energy: -421.700 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.003 local terms energy: -150.470094 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -570.515894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.624932 (E_RNA) where: Base-Base interactions energy: -414.937 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.017 local terms energy: -160.769677 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -562.338791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.338791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.631339 (E_RNA) where: Base-Base interactions energy: -409.585 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.002 local terms energy: -153.044935 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -544.212235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.212235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.800520 (E_RNA) where: Base-Base interactions energy: -410.600 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.301 local terms energy: -133.899512 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -492.824928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.824928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.344845 (E_RNA) where: Base-Base interactions energy: -356.572 where: short stacking energy: -123.632 Base-Backbone interact. energy: -0.240 local terms energy: -138.532766 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -515.511194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.511194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.128093 (E_RNA) where: Base-Base interactions energy: -380.994 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.451 local terms energy: -134.683816 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -45.317 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: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -591.507347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.507347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.817538 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.000 local terms energy: -161.111724 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -49.560 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: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -592.610947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.610947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025609 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.003 local terms energy: -162.110375 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.119 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -585.746661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.746661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820515 (E_RNA) where: Base-Base interactions energy: -423.015 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.003 local terms energy: -162.801956 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -576.985985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.985985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386939 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.001 local terms energy: -155.819178 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -570.080494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360463 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.043 local terms energy: -150.325274 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.681 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: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -570.631364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.078353 (E_RNA) where: Base-Base interactions energy: -422.722 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.002 local terms energy: -148.859656 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.447 (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: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -559.579773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.579773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.224135 (E_RNA) where: Base-Base interactions energy: -401.227 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.000 local terms energy: -159.094662 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -552.643598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.643598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.470916 (E_RNA) where: Base-Base interactions energy: -412.128 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.011 local terms energy: -141.331775 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -491.143144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.143144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.854639 (E_RNA) where: Base-Base interactions energy: -372.661 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.029 local terms energy: -120.163816 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -517.726141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.726141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.765467 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.589 local terms energy: -127.031909 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -595.469013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.606647 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.003 local terms energy: -160.049954 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -590.264725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.575511 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.001 local terms energy: -166.766323 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -51.724 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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -585.622887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.910462 (E_RNA) where: Base-Base interactions energy: -424.745 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.008 local terms energy: -161.157802 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -576.725793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.725793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.408709 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.215 local terms energy: -158.739531 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -580.011854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.011854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.431085 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.330 local terms energy: -160.510921 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -570.966861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.966861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.141853 (E_RNA) where: Base-Base interactions energy: -418.737 where: short stacking energy: -159.971 Base-Backbone interact. energy: -0.006 local terms energy: -152.934474 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -563.920650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.920650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.100731 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.001 local terms energy: -153.982379 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -538.794690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.794690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.698619 (E_RNA) where: Base-Base interactions energy: -405.470 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.001 local terms energy: -134.227250 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -47.802 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -521.535940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.535940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.229550 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.025 local terms energy: -130.297493 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -480.520577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.520577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.377421 (E_RNA) where: Base-Base interactions energy: -351.583 where: short stacking energy: -132.239 Base-Backbone interact. energy: 0.008 local terms energy: -131.801463 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -595.030533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.149541 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.001 local terms energy: -164.657915 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -589.977582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.977582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.233143 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.005 local terms energy: -167.863440 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -580.351510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.351510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.574314 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.001 local terms energy: -161.361418 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -582.244115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.244115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.361967 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.131 local terms energy: -167.421597 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -571.958070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.958070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.148881 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.006 local terms energy: -154.384311 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -574.984446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.984446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.218138 (E_RNA) where: Base-Base interactions energy: -422.360 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.042 local terms energy: -152.816236 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -50.874 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -563.421398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.421398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852885 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.249 local terms energy: -153.394442 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -529.239037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.239037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.490162 (E_RNA) where: Base-Base interactions energy: -396.144 where: short stacking energy: -144.558 Base-Backbone interact. energy: -0.001 local terms energy: -134.541258 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -546.210396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.210396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.710110 (E_RNA) where: Base-Base interactions energy: -396.911 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.009 local terms energy: -149.789972 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -49.717 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: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -466.985148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.985148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.617754 (E_RNA) where: Base-Base interactions energy: -343.000 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.354 local terms energy: -130.263028 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -590.700570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.700570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971342 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.004 local terms energy: -166.969287 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -591.779977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.779977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.362638 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.290 local terms energy: -169.731176 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -571.724807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.976440 (E_RNA) where: Base-Base interactions energy: -419.958 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.001 local terms energy: -152.016874 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -47.615 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: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -582.097889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.097889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.060869 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.279 local terms energy: -163.945723 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -570.926956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.926956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.599682 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.002 local terms energy: -153.371148 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -559.702114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.702114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.841246 (E_RNA) where: Base-Base interactions energy: -407.448 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.005 local terms energy: -152.387621 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -567.759014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.883900 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.322 local terms energy: -147.472346 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -47.811 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -525.419085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.419085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.872796 (E_RNA) where: Base-Base interactions energy: -394.250 where: short stacking energy: -150.257 Base-Backbone interact. energy: -0.350 local terms energy: -131.272690 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -482.453438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.453438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.131568 (E_RNA) where: Base-Base interactions energy: -357.916 where: short stacking energy: -141.034 Base-Backbone interact. energy: 1.509 local terms energy: -128.810619 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -542.293189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.293189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.785019 (E_RNA) where: Base-Base interactions energy: -407.985 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.282 local terms energy: -134.517595 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -47.379 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -593.355203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.355203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433029 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.576 local terms energy: -164.816208 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -52.617 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -590.436674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.436674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.532954 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.168 local terms energy: -161.439976 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -580.394990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.186424 (E_RNA) where: Base-Base interactions energy: -418.347 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.005 local terms energy: -162.834140 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -580.451508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.451508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.576989 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.001 local terms energy: -167.051048 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -573.126087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.126087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.734292 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.042 local terms energy: -164.071163 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -557.498543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.498543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.310647 (E_RNA) where: Base-Base interactions energy: -412.715 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.003 local terms energy: -145.592563 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -558.812906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.254558 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.002 local terms energy: -146.142494 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.250 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -526.154650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.154650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.597707 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -136.828 Base-Backbone interact. energy: 0.363 local terms energy: -151.970638 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -473.532457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.532457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.159588 (E_RNA) where: Base-Base interactions energy: -355.001 where: short stacking energy: -131.181 Base-Backbone interact. energy: -0.428 local terms energy: -122.251123 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 2.627 (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: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -522.205776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.205776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.423590 (E_RNA) where: Base-Base interactions energy: -399.027 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.052 local terms energy: -124.344631 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -596.155309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.402372 (E_RNA) where: Base-Base interactions energy: -432.319 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.002 local terms energy: -164.126495 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -589.312301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.312301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.721787 (E_RNA) where: Base-Base interactions energy: -429.549 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.213 local terms energy: -159.959702 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.738 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: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -581.160145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.160145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.825103 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.241 local terms energy: -155.142125 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -570.238832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.739789 (E_RNA) where: Base-Base interactions energy: -423.002 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.122 local terms energy: -147.615422 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.635 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: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -562.799596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.799596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.048582 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.077 local terms energy: -148.500984 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -569.943077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.943077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162757 (E_RNA) where: Base-Base interactions energy: -414.460 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.020 local terms energy: -155.682283 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -560.621484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.621484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.829165 (E_RNA) where: Base-Base interactions energy: -414.022 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.289 local terms energy: -147.567435 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.208 (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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -516.542723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.542723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.835970 (E_RNA) where: Base-Base interactions energy: -382.871 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.396 local terms energy: -133.569794 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -539.742965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.101320 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.020 local terms energy: -139.244572 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -446.795385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.795385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.823960 (E_RNA) where: Base-Base interactions energy: -327.323 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.132 local terms energy: -123.041218 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -597.313734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.313734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596040 (E_RNA) where: Base-Base interactions energy: -428.938 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.436 local terms energy: -168.712151 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -582.116444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.374775 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.001 local terms energy: -159.960607 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -585.177739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.177739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.571415 (E_RNA) where: Base-Base interactions energy: -421.441 where: short stacking energy: -161.379 Base-Backbone interact. energy: 0.239 local terms energy: -164.369539 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -566.205624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.205624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.460951 (E_RNA) where: Base-Base interactions energy: -414.618 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.047 local terms energy: -151.795425 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.950 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -565.985450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.985450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.206094 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.001 local terms energy: -156.374993 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -577.647440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.647440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.673449 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.001 local terms energy: -161.774918 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.788 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: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -549.471250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592708 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.011 local terms energy: -143.210209 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -535.634873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.634873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.715903 (E_RNA) where: Base-Base interactions energy: -404.855 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.002 local terms energy: -130.858938 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -45.533 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: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -512.061756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.061756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.042046 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.659 local terms energy: -127.772349 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -458.384880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.384880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.810566 (E_RNA) where: Base-Base interactions energy: -349.713 where: short stacking energy: -125.077 Base-Backbone interact. energy: 0.589 local terms energy: -112.846147 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -585.839412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.839412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.872574 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.158 local terms energy: -159.874235 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.631 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -591.800221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233334 (E_RNA) where: Base-Base interactions energy: -431.745 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.123 local terms energy: -160.364855 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -582.621875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.621875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675745 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.003 local terms energy: -151.031100 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.488 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: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -581.882268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.882268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.334443 (E_RNA) where: Base-Base interactions energy: -411.256 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.001 local terms energy: -171.078172 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -570.204564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.204564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.041930 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -160.139 Base-Backbone interact. energy: -0.009 local terms energy: -162.910110 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -49.488 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: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -554.324507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.723939 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.007 local terms energy: -135.617422 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.363 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: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -554.410974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.410974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.818887 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -156.103 Base-Backbone interact. energy: 1.309 local terms energy: -145.990639 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -551.423686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.423686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.577686 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.486 local terms energy: -136.457855 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -478.951066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.951066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.935230 (E_RNA) where: Base-Base interactions energy: -352.977 where: short stacking energy: -119.776 Base-Backbone interact. energy: -0.015 local terms energy: -127.271256 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -503.254337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.254337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.490601 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.084 local terms energy: -125.424033 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -42.182 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: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -588.717063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.717063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.995107 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.001 local terms energy: -167.679157 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -588.163566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.163566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492051 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.100 local terms energy: -156.732840 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -586.361894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642882 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.163 local terms energy: -148.169338 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -585.038402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.038402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.362745 (E_RNA) where: Base-Base interactions energy: -424.940 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.013 local terms energy: -160.409690 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -52.686 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -574.563479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.792895 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.002 local terms energy: -153.688127 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -556.221104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.221104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.591483 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.042 local terms energy: -136.844462 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -548.228160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.228160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207310 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.003 local terms energy: -143.880456 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -50.720 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: 379 Temperature: 1.250000 Total energy: -555.554067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.724721 (E_RNA) where: Base-Base interactions energy: -403.817 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.002 local terms energy: -151.905970 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -495.380831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.380831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.965991 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -138.199 Base-Backbone interact. energy: 0.034 local terms energy: -118.918774 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -485.927267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.927267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.134510 (E_RNA) where: Base-Base interactions energy: -375.968 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.094 local terms energy: -112.071728 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -42.513 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -596.424295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.424295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.802246 (E_RNA) where: Base-Base interactions energy: -438.472 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.001 local terms energy: -158.329984 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -595.335438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.335438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.593807 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.035 local terms energy: -163.532735 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -589.762887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.852356 (E_RNA) where: Base-Base interactions energy: -429.228 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.021 local terms energy: -160.603020 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -49.929 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: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -571.750368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.750368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.401563 (E_RNA) where: Base-Base interactions energy: -427.170 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.158 local terms energy: -145.073223 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.471 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: 380 Temperature: 1.100000 Total energy: -562.722792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.722792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.953327 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.003 local terms energy: -137.263891 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -47.245 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: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -573.175741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.175741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.614725 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.007 local terms energy: -158.399244 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -561.632910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.632910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.181907 (E_RNA) where: Base-Base interactions energy: -407.076 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.001 local terms energy: -155.104557 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -52.422 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: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -552.064450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.064450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.831098 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.239 local terms energy: -148.739280 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -518.183760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.183760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.519788 (E_RNA) where: Base-Base interactions energy: -381.838 where: short stacking energy: -138.255 Base-Backbone interact. energy: -0.471 local terms energy: -136.235392 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -471.601004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.601004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.436814 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -132.135 Base-Backbone interact. energy: -0.193 local terms energy: -106.709551 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 1.836 (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: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -594.206474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.206474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474222 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.002 local terms energy: -159.331458 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.233 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: 381 Temperature: 0.950000 Total energy: -594.286931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.286931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.414371 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.002 local terms energy: -162.916163 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -581.539594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.851396 (E_RNA) where: Base-Base interactions energy: -416.195 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.002 local terms energy: -165.654393 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -589.496406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.697648 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.001 local terms energy: -166.470348 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.402 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -556.380116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.380116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.665602 (E_RNA) where: Base-Base interactions energy: -409.094 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.002 local terms energy: -147.570028 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -558.962378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.962378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.470760 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.002 local terms energy: -154.314582 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -562.741152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.741152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229284 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.001 local terms energy: -144.173354 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -51.764 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: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -519.787712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.787712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.952666 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.152 local terms energy: -134.617519 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -537.919361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.919361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.178346 (E_RNA) where: Base-Base interactions energy: -395.084 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.577 local terms energy: -142.517170 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.257 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: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -475.636735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.636735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.586928 (E_RNA) where: Base-Base interactions energy: -356.962 where: short stacking energy: -128.325 Base-Backbone interact. energy: -0.944 local terms energy: -119.680122 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -38.920 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: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -601.726246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.726246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.996179 (E_RNA) where: Base-Base interactions energy: -433.889 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.002 local terms energy: -168.104561 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -589.966413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.966413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.495798 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.001 local terms energy: -162.784177 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -49.416 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: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -587.161138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.161138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.469127 (E_RNA) where: Base-Base interactions energy: -428.855 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.001 local terms energy: -158.613670 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -577.216561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.216561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492298 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -163.480 Base-Backbone interact. energy: -0.010 local terms energy: -150.119306 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -571.089590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.089590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.429584 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.122 local terms energy: -154.923467 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -47.272 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: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -555.406381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.406381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.699526 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.042 local terms energy: -139.262609 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -543.073810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.556135 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.495 local terms energy: -141.956153 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -550.611451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.611451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.883370 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.003 local terms energy: -143.879129 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -46.953 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: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -477.118884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.118884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.878084 (E_RNA) where: Base-Base interactions energy: -352.367 where: short stacking energy: -133.163 Base-Backbone interact. energy: 0.546 local terms energy: -127.057184 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -533.779691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.779691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.103052 (E_RNA) where: Base-Base interactions energy: -395.643 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.004 local terms energy: -138.456400 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.460 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: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -601.263615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.263615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.665571 (E_RNA) where: Base-Base interactions energy: -434.934 where: short stacking energy: -162.490 Base-Backbone interact. energy: 0.647 local terms energy: -167.378837 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -49.387 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -587.528510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.528510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.713161 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.004 local terms energy: -162.918951 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.092 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -576.511127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.511127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.677765 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.002 local terms energy: -155.262191 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -580.619620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.619620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.214919 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.000 local terms energy: -167.033097 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -49.517 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: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -574.804087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.804087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.304849 (E_RNA) where: Base-Base interactions energy: -414.003 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.041 local terms energy: -161.260743 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -543.716285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.716285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.132483 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.131 local terms energy: -145.999481 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -45.017 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: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -543.084791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.084791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.472583 (E_RNA) where: Base-Base interactions energy: -397.978 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.042 local terms energy: -145.453000 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -546.489195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.489195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.268979 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.125 local terms energy: -140.269842 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -48.411 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: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -478.655808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.122363 (E_RNA) where: Base-Base interactions energy: -348.888 where: short stacking energy: -130.596 Base-Backbone interact. energy: 0.944 local terms energy: -134.178074 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -520.761324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.761324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.276720 (E_RNA) where: Base-Base interactions energy: -381.041 where: short stacking energy: -145.351 Base-Backbone interact. energy: -0.084 local terms energy: -140.151483 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -48.092 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: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -600.258003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.258003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421414 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.001 local terms energy: -160.690176 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -589.333493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.333493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.604076 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.001 local terms energy: -167.078745 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -585.265393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.296489 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.004 local terms energy: -159.010963 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -582.156565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.156565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.802871 (E_RNA) where: Base-Base interactions energy: -423.220 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.001 local terms energy: -159.581809 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -569.308972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.308972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.077555 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.001 local terms energy: -157.266199 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -548.275499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.379171 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.216 local terms energy: -148.912641 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -44.505 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: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -538.731046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.731046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628991 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.218 local terms energy: -131.156887 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -45.550 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: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -539.426286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.426286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.715977 (E_RNA) where: Base-Base interactions energy: -401.260 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.001 local terms energy: -139.189602 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -475.234090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.234090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.234623 (E_RNA) where: Base-Base interactions energy: -355.531 where: short stacking energy: -137.870 Base-Backbone interact. energy: -0.669 local terms energy: -121.034989 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -534.794225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.794225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.201712 (E_RNA) where: Base-Base interactions energy: -390.630 where: short stacking energy: -140.692 Base-Backbone interact. energy: -0.003 local terms energy: -144.568911 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -47.058 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: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -594.382218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.382218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.755140 (E_RNA) where: Base-Base interactions energy: -430.057 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.004 local terms energy: -164.693888 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -587.921431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.921431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.025305 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.008 local terms energy: -167.450177 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -50.087 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: 385 Temperature: 1.000000 Total energy: -585.630775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.630775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.973966 (E_RNA) where: Base-Base interactions energy: -437.199 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.001 local terms energy: -148.773512 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -48.768 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -573.989982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.989982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586528 (E_RNA) where: Base-Base interactions energy: -416.644 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.003 local terms energy: -157.939640 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -52.873 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: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -576.740661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.740661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.950149 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.001 local terms energy: -158.142814 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.899 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: 385 Temperature: 1.150000 Total energy: -559.338988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.531060 (E_RNA) where: Base-Base interactions energy: -410.960 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.002 local terms energy: -148.569754 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -541.933813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.933813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.571841 (E_RNA) where: Base-Base interactions energy: -393.623 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.840 local terms energy: -148.108887 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -545.353261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.504272 (E_RNA) where: Base-Base interactions energy: -397.886 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.005 local terms energy: -147.613755 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.403 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -484.637825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.637825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.890741 (E_RNA) where: Base-Base interactions energy: -349.728 where: short stacking energy: -131.267 Base-Backbone interact. energy: 1.826 local terms energy: -138.988487 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 2.253 (S_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: 385 Temperature: 1.350000 Total energy: -514.587855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.587855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.080660 (E_RNA) where: Base-Base interactions energy: -395.213 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.010 local terms energy: -120.441371 where: bonds (distance) C4'-P energy: -8.560 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -594.951238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.074755 (E_RNA) where: Base-Base interactions energy: -433.036 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.000 local terms energy: -162.038085 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.691 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: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -597.572882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.572882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.761929 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.002 local terms energy: -165.928239 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.683 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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -591.645667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.726343 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.001 local terms energy: -165.572314 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -51.927 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: 386 Temperature: 1.050000 Total energy: -579.040773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.040773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.702011 (E_RNA) where: Base-Base interactions energy: -426.564 where: short stacking energy: -161.468 Base-Backbone interact. energy: -0.470 local terms energy: -152.667314 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -574.546575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.546575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.950451 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.002 local terms energy: -148.972740 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -560.113185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.113185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.559577 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.005 local terms energy: -148.201372 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -537.107010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.107010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.480533 (E_RNA) where: Base-Base interactions energy: -396.674 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.007 local terms energy: -140.799529 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -534.150313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.150313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.250425 (E_RNA) where: Base-Base interactions energy: -399.458 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.005 local terms energy: -135.787304 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -526.774018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.774018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348794 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.002 local terms energy: -129.963308 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -489.367056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.367056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.717778 (E_RNA) where: Base-Base interactions energy: -365.017 where: short stacking energy: -136.532 Base-Backbone interact. energy: -0.134 local terms energy: -126.566795 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -585.461242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.461242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.570375 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.001 local terms energy: -152.169317 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -50.149 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: 387 Temperature: 0.950000 Total energy: -589.503120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.503120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.863975 (E_RNA) where: Base-Base interactions energy: -432.818 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.001 local terms energy: -157.045172 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -50.805 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -579.605357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.823424 (E_RNA) where: Base-Base interactions energy: -419.251 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.001 local terms energy: -160.571253 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -580.357665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.357665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.772023 (E_RNA) where: Base-Base interactions energy: -421.581 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.291 local terms energy: -158.899740 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -573.737978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.737978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958425 (E_RNA) where: Base-Base interactions energy: -419.920 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.000 local terms energy: -154.038682 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -566.751642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.751642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.235859 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.005 local terms energy: -154.794177 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -526.364024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.364024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.899448 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.004 local terms energy: -139.947604 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -554.562236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.562236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.719743 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -148.906 Base-Backbone interact. energy: -0.436 local terms energy: -149.444206 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -51.304 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -528.439569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.439569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.791480 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.005 local terms energy: -142.708943 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -43.406 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: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -478.387209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.387209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.681340 (E_RNA) where: Base-Base interactions energy: -353.109 where: short stacking energy: -127.065 Base-Backbone interact. energy: 3.963 local terms energy: -133.535650 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -39.654 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: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -591.148746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.471149 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.003 local terms energy: -159.359563 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -49.932 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -581.889794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.889794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146976 (E_RNA) where: Base-Base interactions energy: -418.217 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.000 local terms energy: -163.929387 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -594.656481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.656481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.079311 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.002 local terms energy: -165.341771 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -578.711787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.930970 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.001 local terms energy: -155.981692 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -48.883 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -576.887113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.887113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.920873 (E_RNA) where: Base-Base interactions energy: -424.742 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.005 local terms energy: -152.174320 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -577.314966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.314966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504016 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.001 local terms energy: -164.423986 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -47.088 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -549.096494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.096494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.646681 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -154.449 Base-Backbone interact. energy: 0.172 local terms energy: -139.111509 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -47.601 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -535.647299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.647299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.190352 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.002 local terms energy: -145.427464 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -485.621015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.621015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.687420 (E_RNA) where: Base-Base interactions energy: -361.352 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.417 local terms energy: -129.918512 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 6.066 (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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -524.186464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.186464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.496608 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -148.705 Base-Backbone interact. energy: -0.001 local terms energy: -138.639784 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -596.889535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.889535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117243 (E_RNA) where: Base-Base interactions energy: -430.833 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.164 local terms energy: -166.119538 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -596.958943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.255933 (E_RNA) where: Base-Base interactions energy: -440.211 where: short stacking energy: -169.975 Base-Backbone interact. energy: -0.001 local terms energy: -157.043557 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.147 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: 389 Temperature: 1.000000 Total energy: -582.337119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.337119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.727809 (E_RNA) where: Base-Base interactions energy: -421.271 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.003 local terms energy: -161.453802 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -577.826187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.826187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.035790 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.000 local terms energy: -151.043409 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -564.696672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.696672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.964015 (E_RNA) where: Base-Base interactions energy: -419.431 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.025 local terms energy: -145.507768 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -575.772620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.772620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.887468 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.044 local terms energy: -159.612612 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -559.630576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.630576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.893541 (E_RNA) where: Base-Base interactions energy: -408.658 where: short stacking energy: -156.055 Base-Backbone interact. energy: 0.351 local terms energy: -151.586731 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -495.694466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.694466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.914593 (E_RNA) where: Base-Base interactions energy: -362.150 where: short stacking energy: -131.221 Base-Backbone interact. energy: 1.445 local terms energy: -136.209765 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -521.009776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.009776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.282288 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.290 local terms energy: -136.942143 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -47.984 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: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -528.722289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.722289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.667996 (E_RNA) where: Base-Base interactions energy: -390.042 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.436 local terms energy: -139.349592 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -596.201758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.201758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.403540 (E_RNA) where: Base-Base interactions energy: -433.470 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.001 local terms energy: -162.931890 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.857 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: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -596.089621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.089621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.456613 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.001 local terms energy: -164.038175 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -588.245238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.491378 (E_RNA) where: Base-Base interactions energy: -433.226 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.001 local terms energy: -155.264881 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -582.453406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.722697 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.001 local terms energy: -157.036196 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -565.326386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.326386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.604161 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.002 local terms energy: -145.502934 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -551.934124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.458415 (E_RNA) where: Base-Base interactions energy: -397.284 where: short stacking energy: -150.239 Base-Backbone interact. energy: 0.095 local terms energy: -155.269603 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -46.483 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -547.784857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.784857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.908910 (E_RNA) where: Base-Base interactions energy: -397.239 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.216 local terms energy: -151.453304 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -501.192455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.192455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.037435 (E_RNA) where: Base-Base interactions energy: -357.781 where: short stacking energy: -127.038 Base-Backbone interact. energy: -0.335 local terms energy: -144.920744 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 1.845 (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: 390 Temperature: 1.300000 Total energy: -533.915464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.915464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.141899 (E_RNA) where: Base-Base interactions energy: -396.676 where: short stacking energy: -143.587 Base-Backbone interact. energy: -0.008 local terms energy: -137.976222 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -525.075396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.243257 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -147.977 Base-Backbone interact. energy: -0.151 local terms energy: -131.862569 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -597.523993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.846720 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.013 local terms energy: -166.474880 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -583.363263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.700175 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.042 local terms energy: -156.887947 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -576.240535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.240535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509028 (E_RNA) where: Base-Base interactions energy: -420.916 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.002 local terms energy: -155.591684 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -582.863179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.863179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989517 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.347 local terms energy: -159.848677 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -578.578517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.578517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.630143 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.001 local terms energy: -161.935038 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -565.132296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.132296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.349994 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.000 local terms energy: -151.833770 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -560.829017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.829017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311125 (E_RNA) where: Base-Base interactions energy: -407.146 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.177 local terms energy: -153.988144 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -543.541253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.765577 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -150.948 Base-Backbone interact. energy: -0.013 local terms energy: -141.769589 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -473.761642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.761642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.798336 (E_RNA) where: Base-Base interactions energy: -351.750 where: short stacking energy: -125.905 Base-Backbone interact. energy: 1.702 local terms energy: -127.749677 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -535.634911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.634911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.827454 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.307 local terms energy: -131.237368 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -49.876 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: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -598.037927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.037927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.200171 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.004 local terms energy: -167.343142 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -593.019702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.019702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.194294 (E_RNA) where: Base-Base interactions energy: -432.911 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.001 local terms energy: -160.282278 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.733 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: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -574.245596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.474502 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.008 local terms energy: -148.871451 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -576.668515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.668515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.258117 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -156.437 Base-Backbone interact. energy: -0.004 local terms energy: -156.374499 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -579.321051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.321051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.953895 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.011 local terms energy: -160.400780 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -51.545 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: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -567.974696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.974696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.110654 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.000 local terms energy: -158.767494 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -50.317 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: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -552.339035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.339035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.713536 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.011 local terms energy: -137.470666 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -551.100650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.100650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.415387 (E_RNA) where: Base-Base interactions energy: -407.358 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.019 local terms energy: -144.037937 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -550.950762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.950762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.260889 (E_RNA) where: Base-Base interactions energy: -398.851 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.001 local terms energy: -152.409489 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.804 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: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -496.600193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.600193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.544042 (E_RNA) where: Base-Base interactions energy: -361.397 where: short stacking energy: -130.287 Base-Backbone interact. energy: -0.569 local terms energy: -138.578129 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -37.315 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: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -595.212178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.212178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.412132 (E_RNA) where: Base-Base interactions energy: -431.069 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.001 local terms energy: -164.341483 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.946 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: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -591.564984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.564984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.747070 (E_RNA) where: Base-Base interactions energy: -434.598 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.008 local terms energy: -157.140956 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -50.347 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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -581.515563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.515563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.693283 (E_RNA) where: Base-Base interactions energy: -420.497 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.243 local terms energy: -160.952642 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -580.061102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.061102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.268736 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.049 local terms energy: -155.886478 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -575.064400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.507094 (E_RNA) where: Base-Base interactions energy: -418.483 where: short stacking energy: -157.258 Base-Backbone interact. energy: -0.006 local terms energy: -157.018802 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -50.489 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: 393 Temperature: 1.150000 Total energy: -564.239688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.239688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387324 (E_RNA) where: Base-Base interactions energy: -422.925 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.002 local terms energy: -146.492226 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -558.754149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.754149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.048847 (E_RNA) where: Base-Base interactions energy: -411.536 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.320 local terms energy: -149.077529 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -545.130885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.130885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.861144 (E_RNA) where: Base-Base interactions energy: -401.588 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.002 local terms energy: -144.271677 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.312 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: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -549.402504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.596889 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.208 local terms energy: -146.113249 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -48.931 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: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -472.903948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.903948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.372069 (E_RNA) where: Base-Base interactions energy: -344.058 where: short stacking energy: -124.955 Base-Backbone interact. energy: -0.336 local terms energy: -129.977636 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -36.676 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -598.266284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.459568 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -168.493 Base-Backbone interact. energy: -0.001 local terms energy: -161.245339 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -588.763282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.763282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.543946 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.002 local terms energy: -160.833702 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.615 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: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -585.368218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.368218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.692646 (E_RNA) where: Base-Base interactions energy: -426.722 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.000 local terms energy: -158.969909 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -576.234803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.234803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.436620 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.241 local terms energy: -158.181288 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -562.626736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.845570 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.002 local terms energy: -146.932859 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -566.941696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.421880 (E_RNA) where: Base-Base interactions energy: -420.707 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.004 local terms energy: -146.711594 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -555.575534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.575534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.989482 (E_RNA) where: Base-Base interactions energy: -400.498 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.013 local terms energy: -155.478787 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -539.732938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.732938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.116927 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -152.969 Base-Backbone interact. energy: -0.243 local terms energy: -142.952301 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -555.232734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.232734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.519654 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.581 local terms energy: -144.850847 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -51.283 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: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -465.798617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.798617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.074955 (E_RNA) where: Base-Base interactions energy: -342.460 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.016 local terms energy: -125.599141 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -593.879681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.879681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077886 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.001 local terms energy: -155.135915 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -587.770942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.770942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.073745 (E_RNA) where: Base-Base interactions energy: -423.286 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.001 local terms energy: -164.786350 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -51.996 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -592.916782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.916782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.153372 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.004 local terms energy: -159.594135 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -557.936699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.936699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.555970 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.003 local terms energy: -141.780929 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -578.682499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.060612 (E_RNA) where: Base-Base interactions energy: -419.098 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.167 local terms energy: -159.796027 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -555.029998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.154229 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.015 local terms energy: -144.970544 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -569.966984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632780 (E_RNA) where: Base-Base interactions energy: -413.359 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.001 local terms energy: -157.272782 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -555.737223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.737223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.967155 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.044 local terms energy: -138.762703 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -557.844428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.844428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.409166 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.001 local terms energy: -150.446925 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.893 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: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -460.361519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.361519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.399084 (E_RNA) where: Base-Base interactions energy: -337.637 where: short stacking energy: -127.357 Base-Backbone interact. energy: 1.616 local terms energy: -129.378363 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -594.540937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.540937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885861 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.002 local terms energy: -160.701528 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -587.011798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.011798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.097140 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.008 local terms energy: -161.149797 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -582.824125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.295579 (E_RNA) where: Base-Base interactions energy: -432.713 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.001 local terms energy: -150.581495 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -569.953636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.953636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.256217 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.000 local terms energy: -148.562916 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -561.519503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.519503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.048130 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.003 local terms energy: -142.876036 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -561.792032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.792032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040811 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.000 local terms energy: -152.137764 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -571.626638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.626638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.429469 (E_RNA) where: Base-Base interactions energy: -420.310 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.292 local terms energy: -151.827476 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.083 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: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -546.640219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.640219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.561811 (E_RNA) where: Base-Base interactions energy: -400.153 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.080 local terms energy: -147.329000 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -52.610 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: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -524.305775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.305775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.045783 (E_RNA) where: Base-Base interactions energy: -392.152 where: short stacking energy: -149.058 Base-Backbone interact. energy: -0.003 local terms energy: -132.891531 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -45.505 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: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -462.002309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.002309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.933340 (E_RNA) where: Base-Base interactions energy: -344.956 where: short stacking energy: -127.697 Base-Backbone interact. energy: 1.869 local terms energy: -122.846171 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -597.970009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.970009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.176618 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.000 local terms energy: -165.929168 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -52.393 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: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -590.304451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.304451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652265 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.576 local terms energy: -158.468291 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.994 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -583.037485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.037485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.301793 (E_RNA) where: Base-Base interactions energy: -421.104 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.006 local terms energy: -162.191368 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -574.709926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.709926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882126 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.002 local terms energy: -151.534525 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -554.081929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.081929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.711738 (E_RNA) where: Base-Base interactions energy: -413.036 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.000 local terms energy: -141.675220 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -573.581158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.581158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.937653 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.003 local terms energy: -157.214567 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -555.610783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.610783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.964589 (E_RNA) where: Base-Base interactions energy: -412.454 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.011 local terms energy: -143.499596 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -565.319172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.319172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474523 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.004 local terms energy: -158.951066 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -51.458 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: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -548.548960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.796426 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.008 local terms energy: -133.620921 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -475.157233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.157233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.892572 (E_RNA) where: Base-Base interactions energy: -354.542 where: short stacking energy: -131.042 Base-Backbone interact. energy: -0.288 local terms energy: -122.063323 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -33.583 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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -598.440504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.440504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.594008 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.001 local terms energy: -164.556657 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -593.870248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.870248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.383212 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.001 local terms energy: -156.716411 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -51.223 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: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -575.953674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.064952 (E_RNA) where: Base-Base interactions energy: -420.490 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.001 local terms energy: -156.560722 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -581.854839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053575 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.002 local terms energy: -151.180498 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -579.576378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.576378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.804613 (E_RNA) where: Base-Base interactions energy: -423.224 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.000 local terms energy: -156.579952 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -563.515176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.515176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852315 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.042 local terms energy: -146.883856 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -554.600075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.600075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.562497 (E_RNA) where: Base-Base interactions energy: -402.814 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.001 local terms energy: -152.747443 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.875 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: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -550.928447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.928447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.895158 (E_RNA) where: Base-Base interactions energy: -409.443 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.001 local terms energy: -142.450756 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -48.865 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: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -544.466092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.466092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.673059 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.044 local terms energy: -137.403221 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -46.137 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: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -475.865486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.865486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.344103 (E_RNA) where: Base-Base interactions energy: -349.348 where: short stacking energy: -138.795 Base-Backbone interact. energy: -0.000 local terms energy: -128.995998 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 2.479 (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: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -596.064514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.400507 (E_RNA) where: Base-Base interactions energy: -426.816 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.238 local terms energy: -169.800127 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -596.808788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.808788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.914396 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.001 local terms energy: -169.670322 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -578.668176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.912714 (E_RNA) where: Base-Base interactions energy: -425.272 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.008 local terms energy: -153.632813 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.355 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -576.957590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.218077 (E_RNA) where: Base-Base interactions energy: -412.196 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.000 local terms energy: -165.021348 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -48.431 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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -575.737242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.023042 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.175 local terms energy: -153.033518 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -546.384930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.384930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.182833 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.295 local terms energy: -141.109252 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.527 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: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -551.091232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.091232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.627256 (E_RNA) where: Base-Base interactions energy: -406.732 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.010 local terms energy: -144.884710 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -550.151007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.151007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427071 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.003 local terms energy: -149.719577 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -540.262181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.262181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.948808 (E_RNA) where: Base-Base interactions energy: -400.005 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.001 local terms energy: -143.913085 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.970 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -478.775524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.775524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.406247 (E_RNA) where: Base-Base interactions energy: -350.202 where: short stacking energy: -122.786 Base-Backbone interact. energy: 2.491 local terms energy: -133.696007 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -596.987119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.367580 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.001 local terms energy: -160.178315 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -594.378596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.378596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537033 (E_RNA) where: Base-Base interactions energy: -427.874 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.005 local terms energy: -166.657116 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.251 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: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -589.275815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.275815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.404633 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.002 local terms energy: -161.496530 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.598115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.598115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.712763 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.157 local terms energy: -161.990007 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -572.054675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.054675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.333517 (E_RNA) where: Base-Base interactions energy: -418.204 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.001 local terms energy: -154.128663 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -551.869540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.869540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.579085 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -149.631 Base-Backbone interact. energy: -0.631 local terms energy: -154.120874 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -561.300232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.672002 (E_RNA) where: Base-Base interactions energy: -407.220 where: short stacking energy: -160.111 Base-Backbone interact. energy: -0.001 local terms energy: -154.450620 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -50.148 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: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -559.101670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.101670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.639752 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.044 local terms energy: -140.798236 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -476.858134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.858134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.245790 (E_RNA) where: Base-Base interactions energy: -360.980 where: short stacking energy: -136.278 Base-Backbone interact. energy: 2.638 local terms energy: -119.903406 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -528.375076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.375076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.952272 (E_RNA) where: Base-Base interactions energy: -385.750 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.289 local terms energy: -144.347253 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -595.883051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.883051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090377 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.004 local terms energy: -159.559077 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -50.779 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: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -587.118050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.118050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.298769 (E_RNA) where: Base-Base interactions energy: -433.224 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.006 local terms energy: -154.202826 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -588.757837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.757837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.028767 (E_RNA) where: Base-Base interactions energy: -434.315 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.001 local terms energy: -154.713719 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -575.189859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.189859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408885 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.008 local terms energy: -156.998012 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -570.528485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.528485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.693487 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.002 local terms energy: -152.645640 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -571.678386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.895000 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -161.845 Base-Backbone interact. energy: 0.970 local terms energy: -149.563610 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -562.463760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.463760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.928933 (E_RNA) where: Base-Base interactions energy: -404.149 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.001 local terms energy: -158.779584 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -484.733675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.733675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.217519 (E_RNA) where: Base-Base interactions energy: -354.121 where: short stacking energy: -126.928 Base-Backbone interact. energy: 1.583 local terms energy: -133.679642 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -545.774202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.774202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.270835 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.002 local terms energy: -139.753113 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -49.312 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: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -520.672231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.672231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.789042 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -151.046 Base-Backbone interact. energy: -0.307 local terms energy: -126.218702 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -591.919511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.919511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.258579 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.006 local terms energy: -166.280606 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -588.911046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.911046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.018940 (E_RNA) where: Base-Base interactions energy: -426.088 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.001 local terms energy: -163.072586 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -575.600146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.600146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.005986 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.123 local terms energy: -151.569804 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -587.538431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.908902 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.001 local terms energy: -158.813365 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -572.599801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.972068 (E_RNA) where: Base-Base interactions energy: -413.408 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.007 local terms energy: -159.556996 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -560.810888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.810888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.442244 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -160.498 Base-Backbone interact. energy: 2.219 local terms energy: -154.682571 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.115 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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -552.052233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.052233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.604850 (E_RNA) where: Base-Base interactions energy: -402.351 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.001 local terms energy: -150.253423 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -46.551 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -485.075020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.075020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.476069 (E_RNA) where: Base-Base interactions energy: -361.402 where: short stacking energy: -139.512 Base-Backbone interact. energy: 2.147 local terms energy: -129.221133 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 3.401 (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: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -552.761216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.761216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336620 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.002 local terms energy: -142.886263 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -523.231741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.231741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.794486 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -151.015 Base-Backbone interact. energy: -0.179 local terms energy: -130.161677 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -593.698451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837361 (E_RNA) where: Base-Base interactions energy: -432.688 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.002 local terms energy: -161.147569 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -592.161229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.161229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.445438 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.521 local terms energy: -161.813966 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.284 (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: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -581.952943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.952943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.213488 (E_RNA) where: Base-Base interactions energy: -426.325 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.001 local terms energy: -155.887074 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -576.531490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.234939 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.014 local terms energy: -155.631850 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -576.324661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.324661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752130 (E_RNA) where: Base-Base interactions energy: -422.551 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.001 local terms energy: -154.200617 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -540.806746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.334956 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.166 local terms energy: -126.775214 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -564.004439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276825 (E_RNA) where: Base-Base interactions energy: -414.681 where: short stacking energy: -160.677 Base-Backbone interact. energy: -0.005 local terms energy: -149.590780 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -48.351 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: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -547.294178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.680947 (E_RNA) where: Base-Base interactions energy: -410.358 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.002 local terms energy: -138.320167 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -48.565 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: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -471.153003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.153003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.386195 (E_RNA) where: Base-Base interactions energy: -348.271 where: short stacking energy: -126.739 Base-Backbone interact. energy: -0.216 local terms energy: -124.898767 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 2.233 (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: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -508.279568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.279568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.805227 (E_RNA) where: Base-Base interactions energy: -390.213 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.053 local terms energy: -126.649380 where: bonds (distance) C4'-P energy: -9.310 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -599.597826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.597826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.049020 (E_RNA) where: Base-Base interactions energy: -430.839 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.243 local terms energy: -169.210662 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -593.299163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.299163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.821811 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.002 local terms energy: -159.419022 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -577.919724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.919724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.146603 (E_RNA) where: Base-Base interactions energy: -423.550 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.123 local terms energy: -154.473115 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -568.707739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.707739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.937726 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.001 local terms energy: -148.375442 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -553.545186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.545186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.200413 (E_RNA) where: Base-Base interactions energy: -412.514 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.593 local terms energy: -141.093072 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -571.443969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.443969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.699193 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.003 local terms energy: -157.378456 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -565.568708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.568708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753404 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.001 local terms energy: -152.257769 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -556.268331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.268331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.708665 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.001 local terms energy: -154.516264 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -512.371243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.371243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.510189 (E_RNA) where: Base-Base interactions energy: -387.394 where: short stacking energy: -147.847 Base-Backbone interact. energy: -0.032 local terms energy: -128.060205 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -467.388973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.388973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.777355 (E_RNA) where: Base-Base interactions energy: -353.166 where: short stacking energy: -133.520 Base-Backbone interact. energy: 0.379 local terms energy: -116.989909 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -598.192873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.192873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534199 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.001 local terms energy: -170.670420 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -51.970 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: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -595.013690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.013690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318547 (E_RNA) where: Base-Base interactions energy: -431.951 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.002 local terms energy: -163.365057 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -586.975719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.975719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.161594 (E_RNA) where: Base-Base interactions energy: -421.432 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.000 local terms energy: -165.729183 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -568.369132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039300 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.078 local terms energy: -145.485054 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -562.596223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.596223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730559 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.003 local terms energy: -147.863993 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -50.112 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: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -566.654739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.654739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.768351 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.001 local terms energy: -148.589552 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -50.263 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: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -553.756536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.756536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.267156 (E_RNA) where: Base-Base interactions energy: -401.915 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.006 local terms energy: -152.345844 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -557.487949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.582395 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.002 local terms energy: -148.253991 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -505.548745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.548745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.797097 (E_RNA) where: Base-Base interactions energy: -378.742 where: short stacking energy: -144.922 Base-Backbone interact. energy: -0.037 local terms energy: -127.475051 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -461.225595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.225595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.990465 (E_RNA) where: Base-Base interactions energy: -357.646 where: short stacking energy: -126.125 Base-Backbone interact. energy: 1.096 local terms energy: -112.440394 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -595.691171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.691171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.223869 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.003 local terms energy: -161.554103 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.703 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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -581.963030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308541 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.001 local terms energy: -159.941597 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -577.854372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.854372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.150847 (E_RNA) where: Base-Base interactions energy: -424.369 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.000 local terms energy: -153.781316 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -580.648146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.648146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914304 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.003 local terms energy: -163.555158 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -583.442335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.442335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.772261 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.001 local terms energy: -158.058468 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -563.454359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.454359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.670346 (E_RNA) where: Base-Base interactions energy: -412.258 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.322 local terms energy: -151.176567 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -563.070688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.070688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.481688 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.082 local terms energy: -153.448648 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -52.265 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -555.356143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.356143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827499 (E_RNA) where: Base-Base interactions energy: -409.016 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.042 local terms energy: -146.768748 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -481.038470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.038470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.945821 (E_RNA) where: Base-Base interactions energy: -362.000 where: short stacking energy: -133.754 Base-Backbone interact. energy: 0.586 local terms energy: -124.531843 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -518.182207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.182207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.074231 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -140.288 Base-Backbone interact. energy: -0.028 local terms energy: -136.590779 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -38.964 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: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -591.812932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.812932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151528 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.244 local terms energy: -160.981843 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -586.782473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.782473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.179650 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.000 local terms energy: -164.247123 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -588.428234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.428234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.600889 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.003 local terms energy: -162.359003 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -571.181056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.419218 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.028 local terms energy: -150.339335 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -568.975496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.975496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.268475 (E_RNA) where: Base-Base interactions energy: -405.583 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.001 local terms energy: -164.069531 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -568.318628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.318628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.536474 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.008 local terms energy: -152.397409 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -556.948973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.948973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.449291 (E_RNA) where: Base-Base interactions energy: -405.146 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.008 local terms energy: -152.295336 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -560.793184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.793184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.721408 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.002 local terms energy: -157.861160 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -486.602038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.602038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.267886 (E_RNA) where: Base-Base interactions energy: -356.602 where: short stacking energy: -132.784 Base-Backbone interact. energy: 4.448 local terms energy: -136.113101 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -509.897093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.897093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.593957 (E_RNA) where: Base-Base interactions energy: -374.233 where: short stacking energy: -140.941 Base-Backbone interact. energy: 0.003 local terms energy: -136.865277 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -599.209477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.565204 (E_RNA) where: Base-Base interactions energy: -436.976 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.041 local terms energy: -162.548132 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -589.092594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.092594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425125 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.001 local terms energy: -162.836805 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -51.016 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: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -581.929372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.929372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175399 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.044 local terms energy: -160.002717 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.399 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: 408 Temperature: 1.050000 Total energy: -574.732284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.732284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.316486 (E_RNA) where: Base-Base interactions energy: -416.567 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.007 local terms energy: -158.742403 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -47.490 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: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -571.228594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.228594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542978 (E_RNA) where: Base-Base interactions energy: -418.188 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.001 local terms energy: -153.686015 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -549.396235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.396235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.579040 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.044 local terms energy: -141.130937 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -564.084837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.084837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.613548 (E_RNA) where: Base-Base interactions energy: -409.595 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.008 local terms energy: -155.011069 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.603 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -547.337727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.337727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.074599 (E_RNA) where: Base-Base interactions energy: -400.042 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.212 local terms energy: -147.819980 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -46.190 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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -482.302935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.302935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.411585 (E_RNA) where: Base-Base interactions energy: -354.395 where: short stacking energy: -130.089 Base-Backbone interact. energy: 0.300 local terms energy: -131.316716 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -35.325 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -516.300127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.300127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.602867 (E_RNA) where: Base-Base interactions energy: -385.362 where: short stacking energy: -141.000 Base-Backbone interact. energy: -0.169 local terms energy: -131.071972 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -46.315 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: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -591.054306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.283422 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.001 local terms energy: -155.940968 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -595.280997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.280997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.766251 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.363 local terms energy: -166.453950 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -52.639 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: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -581.171328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.474870 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.289 local terms energy: -161.104492 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.040 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -578.561086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.561086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.794071 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.001 local terms energy: -158.585710 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -50.256 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: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -572.894037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.894037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.250578 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.002 local terms energy: -155.796324 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -51.194 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: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -553.112535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.380154 (E_RNA) where: Base-Base interactions energy: -398.270 where: short stacking energy: -147.096 Base-Backbone interact. energy: 0.222 local terms energy: -155.332128 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -551.492467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.960067 (E_RNA) where: Base-Base interactions energy: -406.654 where: short stacking energy: -155.443 Base-Backbone interact. energy: 0.221 local terms energy: -145.527528 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -554.088553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.088553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.683512 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.108 local terms energy: -144.239875 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -490.375020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.375020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.196663 (E_RNA) where: Base-Base interactions energy: -360.327 where: short stacking energy: -126.215 Base-Backbone interact. energy: 0.856 local terms energy: -132.725250 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -39.535 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -517.342673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.342673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885442 (E_RNA) where: Base-Base interactions energy: -373.973 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.409 local terms energy: -148.765669 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -595.629889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.629889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.006916 (E_RNA) where: Base-Base interactions energy: -431.555 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.004 local terms energy: -164.447922 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -52.893 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: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -590.306170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.306170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.703127 (E_RNA) where: Base-Base interactions energy: -426.530 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.634 local terms energy: -163.538656 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -582.646925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.646925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.982573 (E_RNA) where: Base-Base interactions energy: -423.820 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.011 local terms energy: -159.151042 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -571.919441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.919441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.138202 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.005 local terms energy: -156.267322 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -571.380007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.054686 (E_RNA) where: Base-Base interactions energy: -410.866 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.294 local terms energy: -160.895574 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -528.160493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.160493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.557166 (E_RNA) where: Base-Base interactions energy: -395.982 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.060 local terms energy: -133.236684 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -557.917202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.917202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.126739 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.031 local terms energy: -151.438918 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -545.565836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.565836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.942091 (E_RNA) where: Base-Base interactions energy: -404.869 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.001 local terms energy: -141.274371 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -530.488951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.488951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.905310 (E_RNA) where: Base-Base interactions energy: -383.720 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.007 local terms energy: -147.177944 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -45.704 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: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -471.425834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.425834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.781219 (E_RNA) where: Base-Base interactions energy: -352.893 where: short stacking energy: -126.378 Base-Backbone interact. energy: -0.275 local terms energy: -120.613201 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -600.268703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.268703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.510282 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.000 local terms energy: -170.955741 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -584.032124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.032124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.108490 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.002 local terms energy: -155.442124 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -580.349978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.786845 (E_RNA) where: Base-Base interactions energy: -421.033 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.002 local terms energy: -159.751299 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -584.008796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.008796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.349292 (E_RNA) where: Base-Base interactions energy: -431.445 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.158 local terms energy: -152.745986 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -560.317720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.726090 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.020 local terms energy: -136.488060 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -570.371294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.759429 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.042 local terms energy: -156.978844 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -530.578167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.578167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.046738 (E_RNA) where: Base-Base interactions energy: -385.132 where: short stacking energy: -137.882 Base-Backbone interact. energy: 2.035 local terms energy: -148.949981 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -43.628 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -548.408804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.408804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.503608 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.062 local terms energy: -136.302225 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -51.202 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: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -520.173702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.173702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.486551 (E_RNA) where: Base-Base interactions energy: -392.198 where: short stacking energy: -139.946 Base-Backbone interact. energy: -0.015 local terms energy: -128.273380 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -44.199 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: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -477.427045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.427045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.715598 (E_RNA) where: Base-Base interactions energy: -357.882 where: short stacking energy: -134.346 Base-Backbone interact. energy: 1.786 local terms energy: -122.619008 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -35.841 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -602.538737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.722237 (E_RNA) where: Base-Base interactions energy: -433.573 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.000 local terms energy: -169.148640 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -589.532568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857357 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.164 local terms energy: -161.208169 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -587.713735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.003634 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -168.815 Base-Backbone interact. energy: -0.001 local terms energy: -156.773008 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -49.565 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -563.504796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.504796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.691579 (E_RNA) where: Base-Base interactions energy: -404.721 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.001 local terms energy: -158.969783 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -569.972082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.972082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.552159 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.002 local terms energy: -155.911094 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.944 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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -552.039410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.039410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.659984 (E_RNA) where: Base-Base interactions energy: -408.650 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.109 local terms energy: -143.900515 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -555.754636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.754636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.948072 (E_RNA) where: Base-Base interactions energy: -418.090 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.002 local terms energy: -137.856313 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.234 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: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -505.856711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.856711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.523012 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.098 local terms energy: -124.507498 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -538.575119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.575119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.886076 (E_RNA) where: Base-Base interactions energy: -395.874 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.164 local terms energy: -142.848930 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -484.973722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.973722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.728124 (E_RNA) where: Base-Base interactions energy: -361.140 where: short stacking energy: -132.674 Base-Backbone interact. energy: 2.755 local terms energy: -127.343531 where: bonds (distance) C4'-P energy: -5.915 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -601.309136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.309136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933511 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.213 local terms energy: -169.647756 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.713 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -597.550457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.550457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.619171 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.000 local terms energy: -168.839338 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -580.341394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.341394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.699103 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.001 local terms energy: -154.940900 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -574.485449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104163 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.002 local terms energy: -150.847644 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -570.082916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.082916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339894 (E_RNA) where: Base-Base interactions energy: -413.167 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.002 local terms energy: -157.170960 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.637 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -569.045874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.045874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.122787 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.047 local terms energy: -156.542086 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -551.974034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.974034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215788 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.101 local terms energy: -136.493468 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -48.052 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -556.348685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.348685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.593835 (E_RNA) where: Base-Base interactions energy: -414.877 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.001 local terms energy: -141.716181 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -47.543 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: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -516.984236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.984236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.681239 (E_RNA) where: Base-Base interactions energy: -376.357 where: short stacking energy: -137.014 Base-Backbone interact. energy: -0.034 local terms energy: -141.690204 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -471.953202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.953202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.374583 (E_RNA) where: Base-Base interactions energy: -346.248 where: short stacking energy: -122.936 Base-Backbone interact. energy: -0.231 local terms energy: -128.895624 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -599.632059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.632059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.747512 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.001 local terms energy: -162.314432 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -52.211 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: 414 Temperature: 0.950000 Total energy: -590.858030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083533 (E_RNA) where: Base-Base interactions energy: -424.205 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.025 local terms energy: -166.853494 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -580.768757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.768757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.910657 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -168.622 Base-Backbone interact. energy: 0.034 local terms energy: -145.141220 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -577.864231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.864231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816950 (E_RNA) where: Base-Base interactions energy: -417.737 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.005 local terms energy: -161.074478 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -575.293331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.293331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057700 (E_RNA) where: Base-Base interactions energy: -426.876 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.079 local terms energy: -149.101785 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.571 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -564.547946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.547946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.663078 (E_RNA) where: Base-Base interactions energy: -421.100 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.031 local terms energy: -143.532532 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -553.854525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.854525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.122409 (E_RNA) where: Base-Base interactions energy: -405.684 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.003 local terms energy: -148.480991 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -540.670659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.670659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.138879 (E_RNA) where: Base-Base interactions energy: -398.075 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.108 local terms energy: -142.956287 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -45.973 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: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -472.074714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.074714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.115720 (E_RNA) where: Base-Base interactions energy: -343.843 where: short stacking energy: -129.347 Base-Backbone interact. energy: 0.833 local terms energy: -131.105944 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -523.341376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.341376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.410689 (E_RNA) where: Base-Base interactions energy: -391.451 where: short stacking energy: -148.906 Base-Backbone interact. energy: -1.016 local terms energy: -131.943487 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -606.549848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.549848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.749762 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.000 local terms energy: -171.553393 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -52.008 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: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -594.951334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.951334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.235106 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.003 local terms energy: -156.010027 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.451 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: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -590.231062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.231062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.454730 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.137 local terms energy: -161.617431 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -50.868 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: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -574.693488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.693488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.791333 (E_RNA) where: Base-Base interactions energy: -421.068 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.013 local terms energy: -153.710618 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -561.647935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.647935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.119924 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.002 local terms energy: -136.382858 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -558.875776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.044593 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.001 local terms energy: -145.045383 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -544.887869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.887869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295168 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.046 local terms energy: -135.656880 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.407 (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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -544.949935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.949935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.181507 (E_RNA) where: Base-Base interactions energy: -400.936 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.280 local terms energy: -143.965631 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -502.620053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.620053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.643467 (E_RNA) where: Base-Base interactions energy: -359.061 where: short stacking energy: -132.295 Base-Backbone interact. energy: -0.669 local terms energy: -144.913614 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -530.004183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.004183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.583783 (E_RNA) where: Base-Base interactions energy: -397.759 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.016 local terms energy: -132.809330 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -44.669 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: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -592.903809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.903809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.143765 (E_RNA) where: Base-Base interactions energy: -433.565 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.000 local terms energy: -159.577971 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -596.338500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.338500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.459252 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.280 local terms energy: -164.760037 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.973 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: 416 Temperature: 1.000000 Total energy: -584.938837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.938837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.162383 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.001 local terms energy: -156.178971 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -52.438 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -590.902425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.902425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.349805 (E_RNA) where: Base-Base interactions energy: -430.697 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.125 local terms energy: -160.527020 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -575.277436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.277436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.576460 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.001 local terms energy: -156.433892 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -561.484694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.484694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.908958 (E_RNA) where: Base-Base interactions energy: -418.845 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.004 local terms energy: -143.060582 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -547.488867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.488867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.964838 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.010 local terms energy: -141.478373 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -532.872187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.872187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.151552 (E_RNA) where: Base-Base interactions energy: -389.155 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.004 local terms energy: -143.992272 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -46.636 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -534.373414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.672661 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.020 local terms energy: -126.722999 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -46.171 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: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -459.579943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.579943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.631344 (E_RNA) where: Base-Base interactions energy: -333.423 where: short stacking energy: -124.140 Base-Backbone interact. energy: -0.209 local terms energy: -129.999017 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -599.499654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.712943 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.002 local terms energy: -160.825004 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -50.654 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -591.103816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.103816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.194921 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -168.264 Base-Backbone interact. energy: -0.001 local terms energy: -165.841733 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -52.480 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -596.278167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.278167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.496623 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.000 local terms energy: -164.363285 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.896 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -574.106300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.106300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.261996 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.009 local terms energy: -147.368456 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -561.785225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.785225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097952 (E_RNA) where: Base-Base interactions energy: -412.748 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.041 local terms energy: -149.458574 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -554.861982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.861982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.197194 (E_RNA) where: Base-Base interactions energy: -396.651 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.961 local terms energy: -158.188003 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -549.718681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.718681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145049 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.003 local terms energy: -146.119547 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -531.632992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.632992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.404984 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.003 local terms energy: -133.589529 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -532.487582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.487582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.802136 (E_RNA) where: Base-Base interactions energy: -396.698 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.022 local terms energy: -137.082167 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 1.315 (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: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -464.945489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.945489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.728283 (E_RNA) where: Base-Base interactions energy: -336.275 where: short stacking energy: -128.044 Base-Backbone interact. energy: -0.146 local terms energy: -133.306905 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 4.783 (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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -592.150683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.150683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.398578 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.000 local terms energy: -162.171056 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -50.059 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -586.385154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.459858 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.002 local terms energy: -158.650520 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -49.002 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -599.340509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.340509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.595664 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.041 local terms energy: -164.559232 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -574.997953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.997953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.366916 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.000 local terms energy: -155.996280 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -561.196886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.196886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.667539 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.005 local terms energy: -142.089596 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -548.183150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.381941 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -154.185 Base-Backbone interact. energy: -0.035 local terms energy: -134.766044 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -562.754942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.754942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269324 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.004 local terms energy: -144.984755 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -539.441932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.441932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.124077 (E_RNA) where: Base-Base interactions energy: -399.461 where: short stacking energy: -150.207 Base-Backbone interact. energy: 0.017 local terms energy: -140.680075 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -509.265278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.265278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.112290 (E_RNA) where: Base-Base interactions energy: -374.570 where: short stacking energy: -135.645 Base-Backbone interact. energy: -0.014 local terms energy: -135.527699 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -479.817272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.817272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.908019 (E_RNA) where: Base-Base interactions energy: -360.203 where: short stacking energy: -130.871 Base-Backbone interact. energy: 4.047 local terms energy: -126.751451 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -37.411 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: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -594.751565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.751565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.003197 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.001 local terms energy: -164.092000 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -590.824942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.824942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616146 (E_RNA) where: Base-Base interactions energy: -430.006 where: short stacking energy: -165.631 Base-Backbone interact. energy: -0.001 local terms energy: -161.609056 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -52.627 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: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -576.977541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.977541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.238944 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.002 local terms energy: -157.966139 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -566.614574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.614574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.908106 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -158.389 Base-Backbone interact. energy: -0.002 local terms energy: -155.784737 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -573.343130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.343130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.855477 (E_RNA) where: Base-Base interactions energy: -417.644 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.004 local terms energy: -156.207306 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -51.592 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -564.267030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.449509 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.001 local terms energy: -140.965092 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -543.428300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.428300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.621189 (E_RNA) where: Base-Base interactions energy: -409.327 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.002 local terms energy: -134.715654 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -525.478710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.478710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.758693 (E_RNA) where: Base-Base interactions energy: -391.250 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.020 local terms energy: -134.489098 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -46.346 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: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -527.145212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.145212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348582 (E_RNA) where: Base-Base interactions energy: -383.100 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.312 local terms energy: -143.937301 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -43.245 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: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -485.139222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.139222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.675445 (E_RNA) where: Base-Base interactions energy: -361.627 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.672 local terms energy: -123.376407 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -37.566 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -595.715236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.715236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.046804 (E_RNA) where: Base-Base interactions energy: -432.632 where: short stacking energy: -166.804 Base-Backbone interact. energy: 0.159 local terms energy: -163.574243 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.673 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: 420 Temperature: 0.950000 Total energy: -594.287238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.287238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.722171 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.004 local terms energy: -162.771286 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -589.985361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.985361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.253931 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.002 local terms energy: -160.249415 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.146 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -573.044101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.044101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172172 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.577 local terms energy: -156.476052 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -570.062643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.062643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.364415 (E_RNA) where: Base-Base interactions energy: -416.329 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.003 local terms energy: -154.032267 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.156 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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -556.329104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.329104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.906017 (E_RNA) where: Base-Base interactions energy: -405.274 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.395 local terms energy: -151.611944 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -550.919726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.919726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795005 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.008 local terms energy: -152.901279 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -540.852441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.852441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.185945 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.647 local terms energy: -135.800127 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.377 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -538.198232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.198232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.498183 (E_RNA) where: Base-Base interactions energy: -389.346 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.099 local terms energy: -149.054017 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -46.871 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -479.924224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.924224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.064431 (E_RNA) where: Base-Base interactions energy: -356.320 where: short stacking energy: -137.498 Base-Backbone interact. energy: 0.810 local terms energy: -127.553754 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -598.583364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.583364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.758774 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.000 local terms energy: -167.737379 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -51.288 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: 421 Temperature: 0.950000 Total energy: -592.798260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.798260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.065604 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.003 local terms energy: -166.111564 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -584.069776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194718 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.001 local terms energy: -159.770047 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -48.804 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -569.112189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.393768 (E_RNA) where: Base-Base interactions energy: -410.804 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.787 local terms energy: -157.803237 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -561.611519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.611519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.057776 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.607 local terms energy: -143.703376 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -570.202116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.366892 (E_RNA) where: Base-Base interactions energy: -425.658 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.002 local terms energy: -145.216169 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -543.797882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.797882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.252184 (E_RNA) where: Base-Base interactions energy: -394.458 where: short stacking energy: -143.161 Base-Backbone interact. energy: -0.003 local terms energy: -149.790570 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -552.204868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.204868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.631191 (E_RNA) where: Base-Base interactions energy: -413.357 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.017 local terms energy: -139.257446 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -51.007 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -541.054313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.054313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.743090 (E_RNA) where: Base-Base interactions energy: -397.033 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.015 local terms energy: -147.631735 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.937 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -454.158209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.158209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.472772 (E_RNA) where: Base-Base interactions energy: -356.000 where: short stacking energy: -127.660 Base-Backbone interact. energy: 1.126 local terms energy: -101.599408 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -36.914 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: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -594.581316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.581316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307151 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.001 local terms energy: -173.075590 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -587.664277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.664277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.031131 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.003 local terms energy: -156.925765 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -575.305824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.378027 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -158.187 Base-Backbone interact. energy: 0.434 local terms energy: -154.344713 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -578.453985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.565517 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.003 local terms energy: -158.818562 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -575.656251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.656251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.123111 (E_RNA) where: Base-Base interactions energy: -422.178 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.042 local terms energy: -154.521190 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -567.897803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.897803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.271204 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.003 local terms energy: -164.930980 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -559.256308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.256308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.484025 (E_RNA) where: Base-Base interactions energy: -405.584 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.012 local terms energy: -154.695036 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -538.026730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.026730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.564065 (E_RNA) where: Base-Base interactions energy: -404.492 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.004 local terms energy: -134.068143 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -478.349103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.349103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.707333 (E_RNA) where: Base-Base interactions energy: -362.819 where: short stacking energy: -134.227 Base-Backbone interact. energy: 2.783 local terms energy: -121.671796 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -534.065682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.065682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.835625 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.299 local terms energy: -126.392396 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -601.379678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.379678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475495 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.007 local terms energy: -169.507253 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -587.160298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.160298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394319 (E_RNA) where: Base-Base interactions energy: -435.131 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.042 local terms energy: -152.221781 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -52.235 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: 423 Temperature: 1.000000 Total energy: -575.828373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.828373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490001 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.007 local terms energy: -153.740112 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -573.840804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.959739 (E_RNA) where: Base-Base interactions energy: -418.482 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.002 local terms energy: -155.931244 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -565.049297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.049297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.205663 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -152.280 Base-Backbone interact. energy: -0.003 local terms energy: -152.502140 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.345 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: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -559.774446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.774446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.944732 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.414 local terms energy: -156.313682 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -550.848701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.848701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.246110 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.001 local terms energy: -139.657777 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -474.020938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.020938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.798586 (E_RNA) where: Base-Base interactions energy: -348.913 where: short stacking energy: -125.488 Base-Backbone interact. energy: 2.874 local terms energy: -129.759777 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -537.520462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.520462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.055624 (E_RNA) where: Base-Base interactions energy: -402.239 where: short stacking energy: -150.539 Base-Backbone interact. energy: 0.891 local terms energy: -136.707346 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -50.687 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -525.854552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.854552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.878521 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.017 local terms energy: -131.048887 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -46.000 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: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -593.969182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.969182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553542 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.005 local terms energy: -160.991319 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -50.113 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -586.956126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.956126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.129885 (E_RNA) where: Base-Base interactions energy: -430.985 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.001 local terms energy: -156.276259 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -581.268982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.268982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.530216 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.002 local terms energy: -156.899297 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -574.562619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.562619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.916553 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.001 local terms energy: -157.291707 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -50.800 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -570.019025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.019025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241427 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.590 local terms energy: -151.440928 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -563.464625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.464625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.951643 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.304 local terms energy: -149.869908 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.521 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: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -551.542836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.542836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.180262 (E_RNA) where: Base-Base interactions energy: -405.234 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.242 local terms energy: -147.371622 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.637 (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: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -493.817087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.817087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.908343 (E_RNA) where: Base-Base interactions energy: -370.199 where: short stacking energy: -139.130 Base-Backbone interact. energy: 3.523 local terms energy: -128.232461 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -547.181666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.181666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.877508 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.002 local terms energy: -142.547232 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -538.707308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.707308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.078301 (E_RNA) where: Base-Base interactions energy: -404.219 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.010 local terms energy: -134.849775 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -45.400 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -596.135227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.453002 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.001 local terms energy: -168.227072 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -589.131706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.131706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297273 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.000 local terms energy: -163.971302 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -581.207259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.207259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.451849 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.001 local terms energy: -156.296792 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -51.125 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: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -577.578569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.578569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.905350 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.000 local terms energy: -165.646693 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -550.110258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.110258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.834330 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -152.180 Base-Backbone interact. energy: -0.003 local terms energy: -143.516527 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -45.496 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: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -562.940508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.940508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.531847 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.009 local terms energy: -144.781765 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -557.184532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.184532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.709234 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.214 local terms energy: -149.220328 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -552.461722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.461722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.182463 (E_RNA) where: Base-Base interactions energy: -407.406 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.006 local terms energy: -145.770793 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.243 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: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -473.970312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.970312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.336203 (E_RNA) where: Base-Base interactions energy: -350.971 where: short stacking energy: -129.824 Base-Backbone interact. energy: 2.654 local terms energy: -128.019360 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -516.827357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.827357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.446347 (E_RNA) where: Base-Base interactions energy: -385.336 where: short stacking energy: -147.120 Base-Backbone interact. energy: -0.160 local terms energy: -131.950616 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -44.322 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -584.773539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.030782 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.008 local terms energy: -152.599994 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -586.762080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.762080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.891022 (E_RNA) where: Base-Base interactions energy: -424.869 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.000 local terms energy: -162.021747 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -49.935 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: 426 Temperature: 1.000000 Total energy: -591.984908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.192702 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -160.736 Base-Backbone interact. energy: 0.768 local terms energy: -170.453833 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -580.288032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.288032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.625285 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.003 local terms energy: -160.903821 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -578.168459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.168459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.251785 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.000 local terms energy: -152.620074 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -545.785919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.785919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.648762 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.312 local terms energy: -137.965786 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -46.779 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: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -543.468405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.468405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.606775 (E_RNA) where: Base-Base interactions energy: -405.442 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.013 local terms energy: -138.151531 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -546.489217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.489217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.302709 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.001 local terms energy: -147.070769 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -544.169074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.169074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.643741 (E_RNA) where: Base-Base interactions energy: -393.879 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.009 local terms energy: -151.582043 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.475 (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: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -467.050387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.050387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.539911 (E_RNA) where: Base-Base interactions energy: -350.557 where: short stacking energy: -126.018 Base-Backbone interact. energy: 2.972 local terms energy: -120.954907 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -34.117 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -588.273709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.273709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.633475 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.022 local terms energy: -160.802645 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.668 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: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -595.531440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.531440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.600899 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.003 local terms energy: -159.642941 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.458 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: 427 Temperature: 1.000000 Total energy: -582.181432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.181432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440797 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.003 local terms energy: -164.141776 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -49.105 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -577.050388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.050388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.653078 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.002 local terms energy: -150.828235 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.181 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: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -579.219495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.219495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.312393 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.001 local terms energy: -162.298664 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -559.777175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.777175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279836 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.006 local terms energy: -145.771055 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -564.837895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.837895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.200593 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.156 local terms energy: -157.913159 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.867 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: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -551.736915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.736915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.916875 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.788 local terms energy: -137.906250 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -9.995 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -537.945611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.945611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.674285 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.161 local terms energy: -138.226491 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -463.512940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.512940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.607794 (E_RNA) where: Base-Base interactions energy: -345.181 where: short stacking energy: -125.291 Base-Backbone interact. energy: 2.039 local terms energy: -122.466087 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -595.842301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.842301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.284723 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.013 local terms energy: -170.154834 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -592.002782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.092530 (E_RNA) where: Base-Base interactions energy: -423.419 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.001 local terms energy: -168.672987 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -50.672 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: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -580.055296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.055296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.419583 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -165.553 Base-Backbone interact. energy: -0.023 local terms energy: -152.688646 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -580.822883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.822883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.154247 (E_RNA) where: Base-Base interactions energy: -431.247 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.002 local terms energy: -149.905469 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -49.831 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: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -560.734633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.734633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.979367 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.106 local terms energy: -151.123948 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -45.757 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -565.724386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.724386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.922504 (E_RNA) where: Base-Base interactions energy: -424.301 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.043 local terms energy: -141.578601 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -48.060 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: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -558.521368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.521368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156485 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.125 local terms energy: -145.220592 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -46.817 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: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -547.416730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.416730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.907570 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.001 local terms energy: -149.235878 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -49.328 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: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -484.179940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.179940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.032412 (E_RNA) where: Base-Base interactions energy: -361.198 where: short stacking energy: -131.451 Base-Backbone interact. energy: 0.965 local terms energy: -126.799232 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -530.328624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.328624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.872036 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.001 local terms energy: -131.421273 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -599.281173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.281173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.626292 (E_RNA) where: Base-Base interactions energy: -425.056 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.575 local terms energy: -173.994930 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -596.257554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.257554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431045 (E_RNA) where: Base-Base interactions energy: -435.010 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.001 local terms energy: -161.420549 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -51.299 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: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -581.151653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.151653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.531097 (E_RNA) where: Base-Base interactions energy: -431.049 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.043 local terms energy: -150.439058 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -575.653061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.653061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.877001 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.165 local terms energy: -152.813978 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -50.657 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: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -564.520821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.595198 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.015 local terms energy: -152.284408 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -566.378501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.378501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.835715 (E_RNA) where: Base-Base interactions energy: -420.916 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.002 local terms energy: -145.918190 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -569.705751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.705751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.927297 (E_RNA) where: Base-Base interactions energy: -416.856 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.001 local terms energy: -153.070080 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -490.931786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.931786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.936542 (E_RNA) where: Base-Base interactions energy: -361.765 where: short stacking energy: -131.859 Base-Backbone interact. energy: 0.195 local terms energy: -132.367145 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -544.415655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.415655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.574377 (E_RNA) where: Base-Base interactions energy: -407.683 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.005 local terms energy: -136.887202 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -47.662 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: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -534.956261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.956261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.507184 (E_RNA) where: Base-Base interactions energy: -395.684 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.001 local terms energy: -142.366035 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -608.145231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.145231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.350961 (E_RNA) where: Base-Base interactions energy: -440.891 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.056 local terms energy: -167.404647 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -587.648302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.648302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.913627 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.634 local terms energy: -161.045406 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.566 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: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -581.296043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.296043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.525625 (E_RNA) where: Base-Base interactions energy: -419.129 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.001 local terms energy: -162.396239 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -48.254 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: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -581.598842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.248661 (E_RNA) where: Base-Base interactions energy: -421.679 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.002 local terms energy: -160.568442 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -51.416 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: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -566.246395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.246395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986362 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.001 local terms energy: -158.701061 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -563.032133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.032133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384254 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.124 local terms energy: -141.087390 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -48.861 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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -563.131558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.668348 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.012 local terms energy: -152.030515 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -491.330414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.330414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.189622 (E_RNA) where: Base-Base interactions energy: -362.711 where: short stacking energy: -141.678 Base-Backbone interact. energy: 4.122 local terms energy: -134.600100 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -539.873599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.873599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.284478 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.010 local terms energy: -132.838308 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -535.449035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.449035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.848002 (E_RNA) where: Base-Base interactions energy: -391.479 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.007 local terms energy: -145.474135 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -596.009629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.009629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511318 (E_RNA) where: Base-Base interactions energy: -431.941 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.002 local terms energy: -164.567953 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -590.734578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.734578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.009384 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.178 local terms energy: -162.128115 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -585.861206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.861206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.219884 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.421251 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -50.486 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: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -583.518337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.899082 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.011 local terms energy: -158.725255 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -558.906388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.906388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301048 (E_RNA) where: Base-Base interactions energy: -406.859 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.003 local terms energy: -152.439240 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.406 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: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -548.428680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.428680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.419155 (E_RNA) where: Base-Base interactions energy: -414.648 where: short stacking energy: -160.660 Base-Backbone interact. energy: -0.125 local terms energy: -134.646518 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -47.675 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: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -559.040722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.040722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.727915 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.304 local terms energy: -141.448463 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -537.064561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.788329 (E_RNA) where: Base-Base interactions energy: -399.849 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.004 local terms energy: -137.935271 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.447 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: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -484.428267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.428267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.050376 (E_RNA) where: Base-Base interactions energy: -367.528 where: short stacking energy: -139.341 Base-Backbone interact. energy: 0.335 local terms energy: -119.857139 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -523.081113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.081113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.314505 (E_RNA) where: Base-Base interactions energy: -395.837 where: short stacking energy: -152.728 Base-Backbone interact. energy: 0.182 local terms energy: -127.659258 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -596.316439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.316439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.657865 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.008 local terms energy: -162.960822 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -49.937 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: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -597.558370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.558370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832351 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.000 local terms energy: -167.400224 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -585.646818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.646818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.938572 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.198 local terms energy: -158.550143 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -576.440502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.440502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.848388 (E_RNA) where: Base-Base interactions energy: -421.787 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.238 local terms energy: -154.823300 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -569.600625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.600625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.663059 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.004 local terms energy: -154.898622 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -550.257829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.257829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.571561 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.008 local terms energy: -138.582457 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -563.409515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.409515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.969877 (E_RNA) where: Base-Base interactions energy: -415.620 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.001 local terms energy: -148.847577 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -541.117199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.117199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.521941 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.026 local terms energy: -146.287249 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -533.608798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.608798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.138521 (E_RNA) where: Base-Base interactions energy: -391.190 where: short stacking energy: -146.105 Base-Backbone interact. energy: 0.163 local terms energy: -143.111927 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -471.283447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.283447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.818261 (E_RNA) where: Base-Base interactions energy: -348.375 where: short stacking energy: -127.446 Base-Backbone interact. energy: 1.531 local terms energy: -127.974946 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 3.535 (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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -592.781131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.781131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245126 (E_RNA) where: Base-Base interactions energy: -431.189 where: short stacking energy: -170.485 Base-Backbone interact. energy: -0.215 local terms energy: -161.841376 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -49.369 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: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -593.801002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.801002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985562 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.001 local terms energy: -169.533020 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -50.600 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -580.403943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613490 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.588 local terms energy: -152.946679 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.046 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: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -584.868914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.868914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173717 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.001 local terms energy: -157.988277 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.399 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: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -563.592926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.592926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.163539 (E_RNA) where: Base-Base interactions energy: -409.721 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.150 local terms energy: -154.292663 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -49.175 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: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -563.172022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.172022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.657767 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -143.636 Base-Backbone interact. energy: -0.001 local terms energy: -161.144450 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -549.401349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.401349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.482317 (E_RNA) where: Base-Base interactions energy: -407.083 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.002 local terms energy: -143.397151 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -549.335341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.335341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.617165 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.001 local terms energy: -135.916873 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -541.265882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.265882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.851362 (E_RNA) where: Base-Base interactions energy: -396.510 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.006 local terms energy: -145.335336 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -47.563 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: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -483.143041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.143041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097661 (E_RNA) where: Base-Base interactions energy: -359.005 where: short stacking energy: -129.300 Base-Backbone interact. energy: 3.528 local terms energy: -128.620373 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -39.206 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -597.422245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.651003 (E_RNA) where: Base-Base interactions energy: -434.819 where: short stacking energy: -170.278 Base-Backbone interact. energy: -0.001 local terms energy: -162.830660 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -581.445958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.445958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.741247 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.001 local terms energy: -153.932531 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -47.402 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: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -569.949675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.949675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.260979 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.280 local terms energy: -157.574509 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -583.778773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.778773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.072291 (E_RNA) where: Base-Base interactions energy: -425.623 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.001 local terms energy: -158.448153 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -570.823463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.823463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076131 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.004 local terms energy: -157.277555 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -49.216 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: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -556.640479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.640479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202297 (E_RNA) where: Base-Base interactions energy: -401.507 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.131 local terms energy: -155.563443 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.663 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: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -564.856596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.856596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279554 (E_RNA) where: Base-Base interactions energy: -413.198 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.001 local terms energy: -152.080495 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.045 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -543.450485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.450485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.185673 (E_RNA) where: Base-Base interactions energy: -399.824 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.063 local terms energy: -144.299030 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -47.899 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: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -541.905794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.905794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.142533 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.009 local terms energy: -136.666105 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.968 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -477.299260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.299260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.192122 (E_RNA) where: Base-Base interactions energy: -353.489 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.647 local terms energy: -124.056338 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -595.652215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.652215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.159510 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.124 local terms energy: -163.189569 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -587.342005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.342005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682288 (E_RNA) where: Base-Base interactions energy: -437.552 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.042 local terms energy: -150.088092 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -592.285472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.285472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520622 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.001 local terms energy: -161.964883 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -578.700813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.700813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.957494 (E_RNA) where: Base-Base interactions energy: -425.495 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.011 local terms energy: -153.451820 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -569.390562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.684498 (E_RNA) where: Base-Base interactions energy: -418.000 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.170 local terms energy: -151.514587 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -575.936127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.936127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.232929 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.103 local terms energy: -152.170336 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -558.001137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.001137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.672853 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.101 local terms energy: -148.815024 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -548.091393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.091393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496521 (E_RNA) where: Base-Base interactions energy: -407.322 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.009 local terms energy: -141.165384 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -521.393790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.393790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.974462 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.002 local terms energy: -135.075946 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -477.734730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.734730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.064682 (E_RNA) where: Base-Base interactions energy: -341.004 where: short stacking energy: -131.628 Base-Backbone interact. energy: -1.309 local terms energy: -138.751809 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -41.000 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: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -594.495519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.495519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797065 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.002 local terms energy: -163.304453 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -49.723 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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -585.475030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.556020 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.001 local terms energy: -158.579415 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -48.237 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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -585.990649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.266322 (E_RNA) where: Base-Base interactions energy: -420.866 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.001 local terms energy: -165.398605 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -50.285 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: 436 Temperature: 1.050000 Total energy: -589.094336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.094336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.209204 (E_RNA) where: Base-Base interactions energy: -419.620 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.001 local terms energy: -169.588770 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -52.310 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -581.571002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.796323 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.001 local terms energy: -146.928316 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.989 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: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -558.425768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.779662 (E_RNA) where: Base-Base interactions energy: -402.407 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.206 local terms energy: -156.278679 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -563.635655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.635655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.389989 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.006 local terms energy: -149.228829 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -541.247021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.247021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.673232 (E_RNA) where: Base-Base interactions energy: -406.346 where: short stacking energy: -156.072 Base-Backbone interact. energy: 0.233 local terms energy: -135.560663 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -46.198 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: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -530.319065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.319065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.717345 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.135 local terms energy: -132.789726 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -473.943893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.943893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.149508 (E_RNA) where: Base-Base interactions energy: -346.622 where: short stacking energy: -127.049 Base-Backbone interact. energy: 0.440 local terms energy: -134.966954 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -594.147186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.147186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.468487 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.132 local terms energy: -161.437535 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -50.892 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: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -594.976494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.976494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263087 (E_RNA) where: Base-Base interactions energy: -436.848 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.049 local terms energy: -158.366378 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.806 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: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -588.449022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.827249 (E_RNA) where: Base-Base interactions energy: -431.308 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.002 local terms energy: -157.517609 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -585.742336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.742336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.290174 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.001 local terms energy: -159.122875 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -48.168 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -573.718195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.718195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903007 (E_RNA) where: Base-Base interactions energy: -406.761 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.006 local terms energy: -167.136381 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.383 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -555.922526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.922526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173107 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -156.021 Base-Backbone interact. energy: -0.032 local terms energy: -145.238563 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -545.565950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.565950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.017820 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.008 local terms energy: -135.954897 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -550.503304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.503304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.753661 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.017 local terms energy: -143.178627 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -515.092040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.092040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.749211 (E_RNA) where: Base-Base interactions energy: -390.802 where: short stacking energy: -143.810 Base-Backbone interact. energy: -0.645 local terms energy: -124.528015 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -482.772480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.772480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.670886 (E_RNA) where: Base-Base interactions energy: -365.954 where: short stacking energy: -133.137 Base-Backbone interact. energy: 1.006 local terms energy: -118.723243 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -38.870 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: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -607.230550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.230550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.497956 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.630 local terms energy: -173.505276 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -590.443518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.531656 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.004 local terms energy: -164.063419 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -583.614083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.614083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.855748 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -162.717 Base-Backbone interact. energy: 0.156 local terms energy: -162.373347 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -48.515 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: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -576.067153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.261613 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.007 local terms energy: -150.247021 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -573.237937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788726 (E_RNA) where: Base-Base interactions energy: -410.407 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.001 local terms energy: -163.380797 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -561.691151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036767 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.002 local terms energy: -152.655753 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -48.178 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: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -556.491546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.491546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.703073 (E_RNA) where: Base-Base interactions energy: -405.363 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.001 local terms energy: -151.339452 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -46.884 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: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -535.899974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.899974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.429410 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -151.871 Base-Backbone interact. energy: -0.006 local terms energy: -127.556457 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -514.093392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.093392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.457545 (E_RNA) where: Base-Base interactions energy: -388.622 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.038 local terms energy: -125.797071 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -42.359 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: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -474.285644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.285644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.949162 (E_RNA) where: Base-Base interactions energy: -351.882 where: short stacking energy: -127.319 Base-Backbone interact. energy: -0.532 local terms energy: -125.536110 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -597.979257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.979257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.197376 (E_RNA) where: Base-Base interactions energy: -430.466 where: short stacking energy: -163.562 Base-Backbone interact. energy: 0.696 local terms energy: -168.427018 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.896 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -592.419035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.419035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.589968 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.001 local terms energy: -170.950147 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -50.193 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: 439 Temperature: 1.000000 Total energy: -588.559705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.559705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.889276 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.042 local terms energy: -165.983777 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -571.344958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.344958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149603 (E_RNA) where: Base-Base interactions energy: -423.613 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.001 local terms energy: -148.536154 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.327 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: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -567.306513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.428038 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.020 local terms energy: -157.218365 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -50.147 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -565.117464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.117464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.231204 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.013 local terms energy: -145.613433 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -50.969 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: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -557.623291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.623291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.275029 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.000 local terms energy: -149.043167 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -545.115450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.115450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.700099 (E_RNA) where: Base-Base interactions energy: -401.164 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.004 local terms energy: -144.532249 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.978 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: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -519.405560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.405560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.442343 (E_RNA) where: Base-Base interactions energy: -380.730 where: short stacking energy: -142.014 Base-Backbone interact. energy: -0.007 local terms energy: -139.705333 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -465.327640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.327640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.882377 (E_RNA) where: Base-Base interactions energy: -342.958 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.204 local terms energy: -125.720469 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -594.921134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.921134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464524 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.004 local terms energy: -162.801403 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.692 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: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -591.614060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.614060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.752735 (E_RNA) where: Base-Base interactions energy: -442.401 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.239 local terms energy: -149.112788 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -581.457382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.457382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.797649 (E_RNA) where: Base-Base interactions energy: -423.457 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.001 local terms energy: -158.339182 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -52.384 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: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -573.057604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.057604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.534294 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.031 local terms energy: -160.387834 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -570.203158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.203158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.339239 (E_RNA) where: Base-Base interactions energy: -416.484 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.157 local terms energy: -153.698323 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -46.043 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -560.214701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.214701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.407918 (E_RNA) where: Base-Base interactions energy: -416.444 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.003 local terms energy: -143.961437 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -49.676 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: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -555.296713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.775534 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.003 local terms energy: -143.165618 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -548.042793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.042793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.534921 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.004 local terms energy: -152.064702 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -50.559 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: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -517.334764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.334764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.553136 (E_RNA) where: Base-Base interactions energy: -397.159 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.053 local terms energy: -120.341310 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -46.729 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -477.443346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.443346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.026703 (E_RNA) where: Base-Base interactions energy: -358.846 where: short stacking energy: -132.512 Base-Backbone interact. energy: 0.087 local terms energy: -121.267680 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -589.832675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.832675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967205 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.187 local terms energy: -154.101836 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -591.308744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.308744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.648932 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.291 local terms energy: -157.792142 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -578.415331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.890782 (E_RNA) where: Base-Base interactions energy: -423.703 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.001 local terms energy: -155.206595 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -568.434580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.434580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651800 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.011 local terms energy: -156.059512 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -573.402679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.402679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847590 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.000 local terms energy: -152.815443 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -576.057270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.057270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434342 (E_RNA) where: Base-Base interactions energy: -420.227 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.240 local terms energy: -155.967893 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -544.467762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.467762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.663908 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.001 local terms energy: -141.278695 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -520.751759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.751759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.245202 (E_RNA) where: Base-Base interactions energy: -402.930 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.082 local terms energy: -118.233064 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -529.848908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.848908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.935739 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -146.920 Base-Backbone interact. energy: -0.006 local terms energy: -140.203317 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -46.972 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: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -500.359386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.359386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.671567 (E_RNA) where: Base-Base interactions energy: -366.902 where: short stacking energy: -137.087 Base-Backbone interact. energy: 3.179 local terms energy: -137.948749 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -600.402605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.402605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.592748 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.000 local terms energy: -170.538770 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.659 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -590.854024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.854024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021129 (E_RNA) where: Base-Base interactions energy: -434.130 where: short stacking energy: -165.870 Base-Backbone interact. energy: 0.242 local terms energy: -157.133012 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -587.270783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.537292 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.239 local terms energy: -158.395074 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -51.069 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -563.907878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.907878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.072354 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -150.874 Base-Backbone interact. energy: 2.462 local terms energy: -154.068847 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.090 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: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -571.110144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.110144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.233446 (E_RNA) where: Base-Base interactions energy: -415.475 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.240 local terms energy: -155.518687 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -566.182957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680614 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.007 local terms energy: -151.564422 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -572.755556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.950870 (E_RNA) where: Base-Base interactions energy: -415.730 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.003 local terms energy: -158.031440 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -529.145152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.145152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.734202 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.124 local terms energy: -130.724062 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -496.334243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.334243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.171475 (E_RNA) where: Base-Base interactions energy: -376.790 where: short stacking energy: -142.761 Base-Backbone interact. energy: 0.033 local terms energy: -120.414618 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -40.741 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: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -521.737319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.737319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.108637 (E_RNA) where: Base-Base interactions energy: -387.983 where: short stacking energy: -141.572 Base-Backbone interact. energy: -0.669 local terms energy: -133.456636 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -45.621 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: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -605.723283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.723283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.094450 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.041 local terms energy: -166.984299 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -590.499600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.837159 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.002 local terms energy: -163.721626 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -50.389 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: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -579.112305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.112305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.434162 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.001 local terms energy: -146.219769 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -569.717783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.717783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.917284 (E_RNA) where: Base-Base interactions energy: -416.899 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.062 local terms energy: -152.956196 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -48.005 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -569.004518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.004518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177434 (E_RNA) where: Base-Base interactions energy: -420.565 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.008 local terms energy: -148.604348 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -564.719649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.719649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.243818 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.002 local terms energy: -155.659407 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -49.239 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: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -558.072614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.236765 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.468 local terms energy: -150.342424 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -50.352 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: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -491.139319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.139319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.041492 (E_RNA) where: Base-Base interactions energy: -357.677 where: short stacking energy: -131.006 Base-Backbone interact. energy: 0.762 local terms energy: -135.126747 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -517.879962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.879962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.267213 (E_RNA) where: Base-Base interactions energy: -389.357 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.029 local terms energy: -128.881882 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -509.923113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.923113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.286130 (E_RNA) where: Base-Base interactions energy: -373.434 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.199 local terms energy: -136.653771 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -42.172 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: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -597.239229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540267 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.000 local terms energy: -163.025886 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.717 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: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -588.649213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.649213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.038188 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -166.014 Base-Backbone interact. energy: -0.003 local terms energy: -163.644043 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -573.549913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.549913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.819875 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.004 local terms energy: -153.254753 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.491 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: 444 Temperature: 1.050000 Total energy: -584.407255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564824 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.157 local terms energy: -162.416926 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.130 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: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -567.128888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.128888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256316 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.001 local terms energy: -149.171108 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -51.286 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -567.262070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.262070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456386 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.252 local terms energy: -152.882251 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -554.639787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.639787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.065747 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.005 local terms energy: -150.215292 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -497.094887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.094887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.344717 (E_RNA) where: Base-Base interactions energy: -370.771 where: short stacking energy: -141.557 Base-Backbone interact. energy: -0.774 local terms energy: -127.799873 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -524.286642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.286642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.810913 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.361 local terms energy: -136.473405 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -504.646833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.646833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.263071 (E_RNA) where: Base-Base interactions energy: -392.057 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.093 local terms energy: -113.113044 where: bonds (distance) C4'-P energy: -6.667 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -44.225 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -598.851969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.425458 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.044 local terms energy: -165.427479 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.920 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: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -588.470423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.470423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559555 (E_RNA) where: Base-Base interactions energy: -428.469 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.006 local terms energy: -160.084489 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -578.100102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619657 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.000 local terms energy: -157.621660 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -578.436275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.436275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.105665 (E_RNA) where: Base-Base interactions energy: -417.445 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.001 local terms energy: -161.660179 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -580.899892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.899892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.232251 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.001 local terms energy: -159.000240 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.623 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: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -568.641431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.641431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.941819 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.002 local terms energy: -156.645839 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -47.190 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: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -561.410226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.410226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652054 (E_RNA) where: Base-Base interactions energy: -408.888 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.001 local terms energy: -152.763411 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -48.719 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: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -524.553952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.553952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.032115 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.439 local terms energy: -138.409592 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -487.004154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.004154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.121225 (E_RNA) where: Base-Base interactions energy: -367.743 where: short stacking energy: -131.513 Base-Backbone interact. energy: -1.071 local terms energy: -120.307075 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -534.615394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.615394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.249829 (E_RNA) where: Base-Base interactions energy: -407.616 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.125 local terms energy: -127.508316 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -40.051 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -595.914787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.914787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020815 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.000 local terms energy: -162.598506 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -581.905654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283197 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.002 local terms energy: -161.729823 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -579.002387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.002387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.097183 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.002 local terms energy: -144.762734 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -573.149945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.149945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.374651 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.002 local terms energy: -153.994313 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -571.926059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.926059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.233314 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.001 local terms energy: -159.564881 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -567.024764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.116811 (E_RNA) where: Base-Base interactions energy: -420.990 where: short stacking energy: -164.010 Base-Backbone interact. energy: -0.042 local terms energy: -147.048153 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -537.120244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.120244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.704439 (E_RNA) where: Base-Base interactions energy: -397.655 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.728 local terms energy: -139.321639 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -548.909418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.909418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348460 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.001 local terms energy: -139.646354 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -47.692 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: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -544.377020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.377020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.516374 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.005 local terms energy: -141.899880 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -47.619 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: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -490.296152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.296152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.415856 (E_RNA) where: Base-Base interactions energy: -356.769 where: short stacking energy: -128.562 Base-Backbone interact. energy: 0.030 local terms energy: -134.677182 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -594.305116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.492832 (E_RNA) where: Base-Base interactions energy: -430.556 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.001 local terms energy: -163.936037 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -579.993141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.993141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205516 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.001 local terms energy: -161.230534 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -585.176138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.364890 (E_RNA) where: Base-Base interactions energy: -425.791 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.001 local terms energy: -159.572643 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.952 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: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -585.265588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.765980 (E_RNA) where: Base-Base interactions energy: -422.380 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.003 local terms energy: -163.383685 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -575.290473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.821023 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.000 local terms energy: -159.109940 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -561.599676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.599676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155809 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.006 local terms energy: -147.561617 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -544.043844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.043844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.500840 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.308 local terms energy: -146.192951 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -532.411923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.411923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.840558 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.008 local terms energy: -138.872058 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -542.436080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.436080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.957431 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.001 local terms energy: -141.098604 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -439.433803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.433803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.766284 (E_RNA) where: Base-Base interactions energy: -328.077 where: short stacking energy: -124.024 Base-Backbone interact. energy: 0.339 local terms energy: -121.028526 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -590.176725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486750 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.001 local terms energy: -151.979990 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -48.118 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: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -589.479352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.479352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.669587 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.009 local terms energy: -159.683170 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -586.879717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.879717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.052178 (E_RNA) where: Base-Base interactions energy: -426.361 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.001 local terms energy: -161.219459 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -579.342907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.342907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.727485 (E_RNA) where: Base-Base interactions energy: -417.367 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.046 local terms energy: -162.314468 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -563.571962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.571962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619849 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.043 local terms energy: -150.612304 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -561.746303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.746303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.984288 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.000 local terms energy: -147.061337 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -543.429864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.429864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.862580 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.088 local terms energy: -142.694280 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -536.196693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.196693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.607940 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -146.268 Base-Backbone interact. energy: -0.018 local terms energy: -137.678456 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -44.305 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: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -536.613256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.613256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.786892 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.009 local terms energy: -132.278715 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -8.661 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -49.116 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -428.222654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.222654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.630068 (E_RNA) where: Base-Base interactions energy: -305.124 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.246 local terms energy: -127.260772 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -587.437076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.437076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534988 (E_RNA) where: Base-Base interactions energy: -439.527 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.157 local terms energy: -147.851411 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -47.752 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: 449 Temperature: 0.950000 Total energy: -592.400480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.400480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.653766 (E_RNA) where: Base-Base interactions energy: -437.359 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.001 local terms energy: -155.293768 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -47.120 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: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -579.882147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.882147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.155622 (E_RNA) where: Base-Base interactions energy: -425.775 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.166 local terms energy: -154.214257 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -583.566227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.242666 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.002 local terms energy: -157.530660 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -572.103222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.103222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.179498 (E_RNA) where: Base-Base interactions energy: -419.631 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.005 local terms energy: -152.543276 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -558.238809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.738849 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.001 local terms energy: -150.711896 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -51.572 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: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -568.696985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.881357 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.241 local terms energy: -153.879864 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -536.748749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.748749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.342328 (E_RNA) where: Base-Base interactions energy: -405.038 where: short stacking energy: -147.026 Base-Backbone interact. energy: 0.369 local terms energy: -132.673488 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -543.751070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.751070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625784 (E_RNA) where: Base-Base interactions energy: -403.160 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.016 local terms energy: -141.449431 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -451.759231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.759231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.748739 (E_RNA) where: Base-Base interactions energy: -336.983 where: short stacking energy: -130.442 Base-Backbone interact. energy: -0.236 local terms energy: -122.529312 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -593.280195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.280195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.552191 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.001 local terms energy: -167.218069 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -583.489656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805055 (E_RNA) where: Base-Base interactions energy: -423.569 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.000 local terms energy: -160.235166 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -50.128 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: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -580.281894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.281894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.680053 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.128 local terms energy: -163.272655 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -573.993347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.993347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.142074 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.000 local terms energy: -159.655563 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -577.326153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656517 (E_RNA) where: Base-Base interactions energy: -421.677 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.246 local terms energy: -155.733368 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -560.954650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.954650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665813 (E_RNA) where: Base-Base interactions energy: -413.515 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.179 local terms energy: -147.972344 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -562.134952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.134952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.609373 (E_RNA) where: Base-Base interactions energy: -416.974 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.004 local terms energy: -145.632096 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -519.140887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.140887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.374715 (E_RNA) where: Base-Base interactions energy: -386.758 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.001 local terms energy: -132.615027 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -550.120613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.120613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.348615 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -154.310 Base-Backbone interact. energy: -0.044 local terms energy: -147.689447 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -47.312 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -444.259607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.259607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.897362 (E_RNA) where: Base-Base interactions energy: -328.378 where: short stacking energy: -115.134 Base-Backbone interact. energy: -1.479 local terms energy: -123.040137 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -592.801346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.801346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991415 (E_RNA) where: Base-Base interactions energy: -430.145 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.001 local terms energy: -164.367841 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -595.546308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.546308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.856810 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.042 local terms energy: -170.301035 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -574.474747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.474747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860955 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.001 local terms energy: -156.752176 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -575.681715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.922345 (E_RNA) where: Base-Base interactions energy: -421.759 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.002 local terms energy: -154.161553 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -571.027813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.027813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146418 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.001 local terms energy: -146.290052 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -50.475 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: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -566.863073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.863073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.725122 (E_RNA) where: Base-Base interactions energy: -415.373 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.001 local terms energy: -152.351520 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.396 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: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -542.532713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.532713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.029782 (E_RNA) where: Base-Base interactions energy: -401.501 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.001 local terms energy: -142.010041 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -549.530638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.530638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.026218 (E_RNA) where: Base-Base interactions energy: -396.895 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.001 local terms energy: -153.130790 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -48.885 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: 451 Temperature: 1.300000 Total energy: -535.929800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.929800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.866005 (E_RNA) where: Base-Base interactions energy: -402.910 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.002 local terms energy: -133.954617 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -441.539389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.539389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.887734 (E_RNA) where: Base-Base interactions energy: -323.411 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.061 local terms energy: -125.416392 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -596.665105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.665105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.876485 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.002 local terms energy: -169.082646 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -50.280 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: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -587.103699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.103699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359963 (E_RNA) where: Base-Base interactions energy: -420.861 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.007 local terms energy: -167.398431 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -581.848669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.028220 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.004 local terms energy: -149.934406 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -46.349 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: 452 Temperature: 1.050000 Total energy: -571.702739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.702739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021804 (E_RNA) where: Base-Base interactions energy: -412.659 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.001 local terms energy: -159.360997 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -570.781713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.781713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.450811 (E_RNA) where: Base-Base interactions energy: -420.760 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.124 local terms energy: -150.566147 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -48.631 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: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -566.670296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.279531 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.010 local terms energy: -152.802121 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -554.980090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.980090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.754307 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.002 local terms energy: -151.155101 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -538.441506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.441506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.693350 (E_RNA) where: Base-Base interactions energy: -403.570 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.010 local terms energy: -135.113697 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -45.394 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -536.409108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.409108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.813868 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.038 local terms energy: -137.056964 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -434.104213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.104213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.150789 (E_RNA) where: Base-Base interactions energy: -322.693 where: short stacking energy: -120.849 Base-Backbone interact. energy: -0.393 local terms energy: -119.064499 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 8.047 (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: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -594.161834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.492379 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.000 local terms energy: -164.186034 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -592.467553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.467553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688911 (E_RNA) where: Base-Base interactions energy: -434.916 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.001 local terms energy: -157.772055 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -579.526142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.793586 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.045 local terms energy: -159.639966 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -571.526663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.526663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.822071 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.004 local terms energy: -153.313862 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -50.235 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: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -570.985375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.985375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.711754 (E_RNA) where: Base-Base interactions energy: -416.155 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.055 local terms energy: -155.501630 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -569.080113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.080113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.347738 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -164.288 Base-Backbone interact. energy: -0.023 local terms energy: -146.462789 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -564.355602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.355602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.992115 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.001 local terms energy: -156.222173 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -529.475494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.475494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.194828 (E_RNA) where: Base-Base interactions energy: -402.619 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.228 local terms energy: -127.347351 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -47.635 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: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -527.555057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.555057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.393197 (E_RNA) where: Base-Base interactions energy: -401.888 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.012 local terms energy: -126.492705 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -47.258 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -451.734691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.734691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.425606 (E_RNA) where: Base-Base interactions energy: -331.705 where: short stacking energy: -116.979 Base-Backbone interact. energy: -0.007 local terms energy: -125.712931 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -605.683284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.683284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817950 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.000 local terms energy: -167.073132 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.928 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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -603.433006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.433006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.895443 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.363 local terms energy: -178.486314 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -583.321985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.321985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.628203 (E_RNA) where: Base-Base interactions energy: -426.197 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.044 local terms energy: -157.387643 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -579.894100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.894100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.171295 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.163 local terms energy: -159.005073 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -574.109984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.109984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831242 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.002 local terms energy: -157.738206 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -48.809 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -572.937334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.937334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.236494 (E_RNA) where: Base-Base interactions energy: -413.302 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.004 local terms energy: -159.930586 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -544.872058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.872058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.005916 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.006 local terms energy: -152.322268 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -547.674793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.674793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387855 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -154.979 Base-Backbone interact. energy: -0.002 local terms energy: -148.118844 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -524.816089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.816089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.038381 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.002 local terms energy: -126.846657 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -468.117183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.117183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.474486 (E_RNA) where: Base-Base interactions energy: -353.402 where: short stacking energy: -137.125 Base-Backbone interact. energy: -0.034 local terms energy: -116.038451 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -598.069183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.104723 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.002 local terms energy: -164.835271 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -53.079 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -603.100691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.100691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.201463 (E_RNA) where: Base-Base interactions energy: -442.450 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.002 local terms energy: -160.749001 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -48.842 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -593.449467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.449467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.830573 (E_RNA) where: Base-Base interactions energy: -429.336 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.000 local terms energy: -164.494102 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -581.138320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.138320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.303780 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.002 local terms energy: -154.869879 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -574.950304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.950304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.143423 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -154.146 Base-Backbone interact. energy: 0.184 local terms energy: -156.016087 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -572.362042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.362042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636821 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.010 local terms energy: -150.151316 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -559.529246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.085937 (E_RNA) where: Base-Base interactions energy: -412.823 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.001 local terms energy: -147.262791 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.877 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: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -541.923858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.923858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.551413 (E_RNA) where: Base-Base interactions energy: -402.849 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.006 local terms energy: -139.906287 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -525.403684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.403684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.679585 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.007 local terms energy: -121.694314 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -514.407760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.407760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.826409 (E_RNA) where: Base-Base interactions energy: -381.656 where: short stacking energy: -142.569 Base-Backbone interact. energy: -0.173 local terms energy: -132.997079 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -45.493 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: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -595.218524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.218524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548748 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.001 local terms energy: -165.583768 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -587.248741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.248741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.363556 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.001 local terms energy: -161.624403 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -50.376 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -592.329716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.329716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.462970 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.000 local terms energy: -150.200753 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -49.625 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: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -583.916414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.241366 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.000 local terms energy: -163.913351 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -576.913631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.913631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.385679 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.013 local terms energy: -154.890268 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -567.251569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.251569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.738536 (E_RNA) where: Base-Base interactions energy: -405.665 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.001 local terms energy: -162.699712 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -567.903084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.903084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093079 (E_RNA) where: Base-Base interactions energy: -427.127 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.238 local terms energy: -140.727267 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.082 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -551.698842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.698842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.039755 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.002 local terms energy: -138.124721 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -540.758832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.758832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221096 (E_RNA) where: Base-Base interactions energy: -393.727 where: short stacking energy: -145.950 Base-Backbone interact. energy: -0.000 local terms energy: -147.494032 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -46.463 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: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -522.973988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.973988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.408557 (E_RNA) where: Base-Base interactions energy: -389.839 where: short stacking energy: -146.432 Base-Backbone interact. energy: -0.723 local terms energy: -132.988244 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -594.781976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.781976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259242 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.006 local terms energy: -169.583158 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -587.897626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130000 (E_RNA) where: Base-Base interactions energy: -430.437 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.011 local terms energy: -157.681416 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -49.400 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: 457 Temperature: 1.000000 Total energy: -580.642559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.642559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.159198 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.005 local terms energy: -153.986839 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.570 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -580.405048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.614006 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.000 local terms energy: -160.970381 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -574.721911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.721911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.068182 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.002 local terms energy: -158.356127 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -568.622736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.622736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.205663 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.004 local terms energy: -153.876242 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -50.621 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -551.202047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.202047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.660351 (E_RNA) where: Base-Base interactions energy: -418.573 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.485 local terms energy: -132.906338 where: bonds (distance) C4'-P energy: -10.170 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -553.896399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.896399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.263906 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.026 local terms energy: -149.871178 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -534.937623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.937623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.326793 (E_RNA) where: Base-Base interactions energy: -394.216 where: short stacking energy: -149.766 Base-Backbone interact. energy: -0.002 local terms energy: -141.108125 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -46.592 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: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -532.411529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.411529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.874683 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.005 local terms energy: -140.295826 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -49.833 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: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -599.344404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.344404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470042 (E_RNA) where: Base-Base interactions energy: -431.914 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.005 local terms energy: -167.551671 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -590.121718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.121718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361004 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.010 local terms energy: -162.924796 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.075 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: 458 Temperature: 1.000000 Total energy: -589.753749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.753749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.065140 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.001 local terms energy: -164.837149 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -51.648 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: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -581.739493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.739493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949362 (E_RNA) where: Base-Base interactions energy: -418.231 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.001 local terms energy: -163.717724 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -50.922 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -570.172669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.172669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374555 (E_RNA) where: Base-Base interactions energy: -420.764 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.001 local terms energy: -149.609453 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -50.129 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -561.863557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.863557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604026 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.001 local terms energy: -149.470697 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -557.492164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716936 (E_RNA) where: Base-Base interactions energy: -406.263 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.615 local terms energy: -150.839211 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.479 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -554.162265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.162265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.357107 (E_RNA) where: Base-Base interactions energy: -400.076 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.169 local terms energy: -154.847051 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -540.430778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.430778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.018675 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.002 local terms energy: -140.047110 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -539.859470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.859470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.459967 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.238 local terms energy: -145.637281 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -609.169321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.169321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.323430 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.001 local terms energy: -169.866819 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -587.431200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.431200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509619 (E_RNA) where: Base-Base interactions energy: -428.933 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.278 local terms energy: -158.297869 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -48.403 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -593.374008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719810 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.001 local terms energy: -164.585720 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -571.543569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.543569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.047130 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.414 local terms energy: -153.323346 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.074 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -573.953852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.953852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.773738 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.001 local terms energy: -155.237407 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.691 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: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -567.892908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.892908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388373 (E_RNA) where: Base-Base interactions energy: -414.900 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.000 local terms energy: -153.487432 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.602 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: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -569.243069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.243069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.795275 (E_RNA) where: Base-Base interactions energy: -409.988 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.218 local terms energy: -159.589973 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -50.926 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: 459 Temperature: 1.250000 Total energy: -547.622047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.622047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.999339 (E_RNA) where: Base-Base interactions energy: -393.692 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.002 local terms energy: -154.305450 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -49.755 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: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -527.596140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.596140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.131809 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -144.157 Base-Backbone interact. energy: -0.002 local terms energy: -141.348133 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -529.499112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.499112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.010182 (E_RNA) where: Base-Base interactions energy: -392.153 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.017 local terms energy: -137.839634 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -48.099 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -601.688960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.688960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.950087 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.123 local terms energy: -170.816266 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.299 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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -594.576367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.576367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.803963 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.123 local terms energy: -161.606088 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.984 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -581.764137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.764137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.819505 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.004 local terms energy: -162.977357 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -581.844932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.844932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.004617 (E_RNA) where: Base-Base interactions energy: -433.718 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.289 local terms energy: -147.997211 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.710 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: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -574.227269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.227269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.634294 (E_RNA) where: Base-Base interactions energy: -416.497 where: short stacking energy: -162.724 Base-Backbone interact. energy: -0.001 local terms energy: -158.544637 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -566.181614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.181614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.672948 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.000 local terms energy: -158.594948 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -564.577665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.577665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.918565 (E_RNA) where: Base-Base interactions energy: -406.473 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.004 local terms energy: -158.442473 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -50.581 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: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -551.421773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.421773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.459999 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.000 local terms energy: -138.667637 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.038 (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: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -546.844970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.844970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.096006 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.001 local terms energy: -140.026293 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -524.891343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.891343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.452448 (E_RNA) where: Base-Base interactions energy: -387.291 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.004 local terms energy: -138.266624 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -602.016007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.315076 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -172.189 Base-Backbone interact. energy: -0.042 local terms energy: -170.888562 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -589.875896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.875896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.109888 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.001 local terms energy: -165.103614 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -588.194682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.194682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.483441 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.002 local terms energy: -157.586714 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -580.189509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340126 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.241 local terms energy: -162.719238 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -583.675864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919707 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.009 local terms energy: -164.441521 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -567.012177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.012177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.059087 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.083 local terms energy: -153.492046 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -565.582054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.582054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960870 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.281 local terms energy: -152.260797 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -552.660184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.660184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.905282 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.001 local terms energy: -138.953045 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -48.605 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: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -536.278526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.278526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.342079 (E_RNA) where: Base-Base interactions energy: -395.094 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.301 local terms energy: -141.946519 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -536.985396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.985396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.417677 (E_RNA) where: Base-Base interactions energy: -393.070 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.012 local terms energy: -144.335475 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.446 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: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -593.387655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.387655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.759483 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.001 local terms energy: -158.471033 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -591.914543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.914543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.135831 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.041 local terms energy: -153.692766 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -48.957 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: 462 Temperature: 1.000000 Total energy: -589.262497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.451890 (E_RNA) where: Base-Base interactions energy: -430.557 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.000 local terms energy: -159.930531 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -577.245072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.617705 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.001 local terms energy: -154.841686 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.604 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: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -567.546797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.723773 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.004 local terms energy: -146.969511 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -574.238544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.238544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.511076 (E_RNA) where: Base-Base interactions energy: -415.847 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.000 local terms energy: -158.814117 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -555.173522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.173522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.452559 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.172 local terms energy: -147.943380 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.189 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: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -538.212087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.212087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.528975 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -149.911 Base-Backbone interact. energy: 2.816 local terms energy: -144.164340 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -525.977249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.977249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.413004 (E_RNA) where: Base-Base interactions energy: -399.808 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.065 local terms energy: -126.540475 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -46.989 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -530.816666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.816666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.571978 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.042 local terms energy: -131.906242 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -46.319 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: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -599.275569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.275569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.425961 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.001 local terms energy: -162.768335 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -50.293 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: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -595.100016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.100016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321623 (E_RNA) where: Base-Base interactions energy: -425.821 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.000 local terms energy: -169.500021 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -588.307303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.307303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.593120 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.002 local terms energy: -158.197533 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -572.483775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.702648 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.006 local terms energy: -158.600935 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -47.618 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: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -569.929247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.929247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.359954 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.014 local terms energy: -156.784933 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -555.413304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.413304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.440709 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.629 local terms energy: -153.517878 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.140 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: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -571.201499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.201499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558076 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.002 local terms energy: -156.767921 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.405 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: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -545.565495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.565495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.970548 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.673 local terms energy: -152.344158 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -545.722897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.722897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.353367 (E_RNA) where: Base-Base interactions energy: -406.093 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.016 local terms energy: -140.243958 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -49.412 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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -535.906010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.906010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.335372 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -147.732 Base-Backbone interact. energy: -0.059 local terms energy: -140.168551 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -594.979203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.979203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.126903 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.001 local terms energy: -164.127503 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -589.739152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.739152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829859 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.576 local terms energy: -165.460319 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -52.236 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: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -595.738403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.738403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.945396 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -164.457 Base-Backbone interact. energy: -0.000 local terms energy: -165.345916 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -575.310329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.310329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.532007 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.023 local terms energy: -158.960393 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -566.234686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.234686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.378060 (E_RNA) where: Base-Base interactions energy: -411.050 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.123 local terms energy: -155.205113 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.488 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: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -565.228703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.228703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.435274 (E_RNA) where: Base-Base interactions energy: -411.524 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.815 local terms energy: -153.096567 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -544.211614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.211614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.604850 (E_RNA) where: Base-Base interactions energy: -399.499 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.015 local terms energy: -147.621891 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -555.881756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.881756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.259821 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.301 local terms energy: -145.728823 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -50.917 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: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -541.805851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.805851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.586879 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -156.348 Base-Backbone interact. energy: 0.297 local terms energy: -144.789366 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -539.596913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.596913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.118444 (E_RNA) where: Base-Base interactions energy: -410.307 where: short stacking energy: -152.572 Base-Backbone interact. energy: 0.381 local terms energy: -130.192629 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -46.089 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: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -598.688849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.688849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.001190 (E_RNA) where: Base-Base interactions energy: -425.922 where: short stacking energy: -161.752 Base-Backbone interact. energy: 0.409 local terms energy: -173.488034 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -49.828 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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -591.479796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.479796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997096 (E_RNA) where: Base-Base interactions energy: -424.283 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.198 local terms energy: -167.515644 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -591.639877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.639877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053351 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.001 local terms energy: -165.038788 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -49.762 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: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -575.052029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.052029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.003036 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.063 local terms energy: -157.369807 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -568.460068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.460068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.833821 (E_RNA) where: Base-Base interactions energy: -416.509 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.060 local terms energy: -152.264512 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -566.079519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.352272 (E_RNA) where: Base-Base interactions energy: -414.055 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.001 local terms energy: -152.296433 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.827 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: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -547.561203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.561203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959287 (E_RNA) where: Base-Base interactions energy: -401.573 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.347 local terms energy: -146.304663 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -47.069 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: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -554.262046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.262046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.633404 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.125 local terms energy: -141.594324 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -552.233194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.233194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.584800 (E_RNA) where: Base-Base interactions energy: -400.321 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.001 local terms energy: -152.897072 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.352 (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: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -532.265474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.265474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.786875 (E_RNA) where: Base-Base interactions energy: -391.414 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.261 local terms energy: -141.112054 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -48.651 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: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -597.398965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.398965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.576734 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.001 local terms energy: -163.886587 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -582.304164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.304164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.547162 (E_RNA) where: Base-Base interactions energy: -419.669 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.021 local terms energy: -162.857436 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -586.630298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.630298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.992056 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.412 local terms energy: -154.099600 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -574.458784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.458784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.786263 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.006 local terms energy: -162.627770 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.323 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: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -568.441315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.441315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.793385 (E_RNA) where: Base-Base interactions energy: -411.131 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.001 local terms energy: -157.661059 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -547.755003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.755003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.367075 (E_RNA) where: Base-Base interactions energy: -401.873 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.009 local terms energy: -146.484984 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -47.065 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: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -565.281508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.281508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.808908 (E_RNA) where: Base-Base interactions energy: -411.358 where: short stacking energy: -154.817 Base-Backbone interact. energy: -0.001 local terms energy: -154.450018 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -46.924 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: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -540.455175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.455175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.844544 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.243 local terms energy: -139.487688 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -533.273114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.273114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.676848 (E_RNA) where: Base-Base interactions energy: -396.676 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.002 local terms energy: -136.998713 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -528.721379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.721379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.682017 (E_RNA) where: Base-Base interactions energy: -393.130 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.291 local terms energy: -137.228052 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -588.837891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.837891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149101 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.001 local terms energy: -168.840714 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -590.306491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.306491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.474652 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.002 local terms energy: -159.494814 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -584.020094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.020094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273945 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.004 local terms energy: -154.495307 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.054 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -577.249084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.249084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.514265 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.001 local terms energy: -154.355216 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -47.762 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: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -565.183811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.183811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603147 (E_RNA) where: Base-Base interactions energy: -401.130 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.008 local terms energy: -165.142313 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -546.658966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.392702 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.014 local terms energy: -138.974109 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -554.026674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.026674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.564237 (E_RNA) where: Base-Base interactions energy: -402.788 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.003 local terms energy: -151.774088 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -553.735790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.735790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147002 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.004 local terms energy: -139.795649 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -533.867798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.867798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.308182 (E_RNA) where: Base-Base interactions energy: -393.177 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.069 local terms energy: -141.061887 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -550.752169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.752169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.530614 (E_RNA) where: Base-Base interactions energy: -397.499 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.003 local terms energy: -154.028773 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -601.926394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.926394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.273041 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.000 local terms energy: -167.797287 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -588.039936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.039936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.384817 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -162.003 Base-Backbone interact. energy: 0.288 local terms energy: -164.679698 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.428 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: 4 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -589.683573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.683573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.776085 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.124 local terms energy: -154.532801 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -49.294 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -586.863833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.863833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.370648 (E_RNA) where: Base-Base interactions energy: -426.050 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.001 local terms energy: -161.320101 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -578.877236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.877236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.255673 (E_RNA) where: Base-Base interactions energy: -426.499 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.002 local terms energy: -152.754930 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -559.102540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.102540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.451653 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.782 local terms energy: -140.252463 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -555.199848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.199848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.760536 (E_RNA) where: Base-Base interactions energy: -405.019 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.001 local terms energy: -150.740726 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -48.783 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: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -546.358152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.358152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.455759 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.007 local terms energy: -144.549359 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.758 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: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -548.758947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.758947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.843777 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -146.615 Base-Backbone interact. energy: -0.012 local terms energy: -152.573336 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -49.451 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: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -520.794174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.794174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.281111 (E_RNA) where: Base-Base interactions energy: -384.999 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.009 local terms energy: -136.274074 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -9.351 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -47.934 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -600.858866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.177845 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.000 local terms energy: -165.964635 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -589.875310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.875310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076229 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -165.662 Base-Backbone interact. energy: 0.428 local terms energy: -163.882277 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -50.364 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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -583.069769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.312796 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.005 local terms energy: -162.336233 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -51.853 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -573.130601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.130601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.428843 (E_RNA) where: Base-Base interactions energy: -418.636 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.002 local terms energy: -154.790743 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -569.651023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.651023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834426 (E_RNA) where: Base-Base interactions energy: -417.319 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.002 local terms energy: -152.513494 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -562.257011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.257011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537129 (E_RNA) where: Base-Base interactions energy: -409.946 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.064 local terms energy: -152.527194 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -540.753842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.753842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196681 (E_RNA) where: Base-Base interactions energy: -404.210 where: short stacking energy: -149.530 Base-Backbone interact. energy: -0.512 local terms energy: -136.474950 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -558.001578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.001578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.488300 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.157 local terms energy: -141.710647 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -528.395353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.395353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.711454 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.011 local terms energy: -131.241628 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -44.849 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: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -524.054330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.054330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730755 (E_RNA) where: Base-Base interactions energy: -388.044 where: short stacking energy: -151.295 Base-Backbone interact. energy: -0.003 local terms energy: -136.684333 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -603.942932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.942932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.047860 (E_RNA) where: Base-Base interactions energy: -432.807 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.044 local terms energy: -171.197639 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -52.791 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -584.735916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.735916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.905995 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.773 local terms energy: -157.960630 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -586.162048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.162048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279223 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.280 local terms energy: -165.953487 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -573.157622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.157622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439488 (E_RNA) where: Base-Base interactions energy: -421.647 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.002 local terms energy: -151.791072 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -565.822707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.822707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.051133 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.013 local terms energy: -156.500909 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -563.377867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.377867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.835519 (E_RNA) where: Base-Base interactions energy: -420.039 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.004 local terms energy: -143.792241 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -560.070208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.329853 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.001 local terms energy: -148.950729 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.584 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: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -534.048344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.048344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706186 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.138 local terms energy: -130.906412 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -45.284 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: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -540.748449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.962603 (E_RNA) where: Base-Base interactions energy: -409.363 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.001 local terms energy: -131.598708 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -47.409 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: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -534.894077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.894077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.736514 (E_RNA) where: Base-Base interactions energy: -396.092 where: short stacking energy: -151.728 Base-Backbone interact. energy: -0.022 local terms energy: -139.622170 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.602 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -601.040108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.040108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.263613 (E_RNA) where: Base-Base interactions energy: -428.679 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.238 local terms energy: -172.346134 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -593.407879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.407879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.614820 (E_RNA) where: Base-Base interactions energy: -432.081 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.001 local terms energy: -161.532555 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -51.185 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: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -586.712364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.712364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.744364 (E_RNA) where: Base-Base interactions energy: -425.433 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.003 local terms energy: -161.308016 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -49.421 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: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -584.530025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.530025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.841652 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.001 local terms energy: -157.506464 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.828 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: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -566.593559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.096462 (E_RNA) where: Base-Base interactions energy: -423.142 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.004 local terms energy: -143.949613 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -567.743298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.743298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.990971 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.000 local terms energy: -162.379893 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -551.496508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.496508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.899903 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.006 local terms energy: -138.667522 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -535.076250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.076250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.603961 (E_RNA) where: Base-Base interactions energy: -392.770 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.585 local terms energy: -143.863634 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -540.548380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.548380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.645115 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -149.736 Base-Backbone interact. energy: -0.001 local terms energy: -137.402934 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -45.296 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: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -529.389655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.389655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.768918 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -154.077 Base-Backbone interact. energy: 3.434 local terms energy: -135.652015 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -46.981 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -596.673693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.673693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940739 (E_RNA) where: Base-Base interactions energy: -431.551 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.000 local terms energy: -165.389509 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -594.987299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.987299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191272 (E_RNA) where: Base-Base interactions energy: -434.091 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.002 local terms energy: -161.098228 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -584.974257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.974257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.418834 (E_RNA) where: Base-Base interactions energy: -426.685 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.042 local terms energy: -158.692558 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -50.928 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: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -575.491270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.491270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860643 (E_RNA) where: Base-Base interactions energy: -422.827 where: short stacking energy: -163.222 Base-Backbone interact. energy: 0.003 local terms energy: -153.036317 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.228 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: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -577.969928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.969928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581646 (E_RNA) where: Base-Base interactions energy: -421.482 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.005 local terms energy: -157.095187 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -561.164708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.164708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505393 (E_RNA) where: Base-Base interactions energy: -413.671 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.003 local terms energy: -147.831198 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -546.635118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.635118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.058792 (E_RNA) where: Base-Base interactions energy: -407.393 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.013 local terms energy: -141.642775 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -551.186652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.186652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.280516 (E_RNA) where: Base-Base interactions energy: -409.631 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.004 local terms energy: -141.644733 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -535.010374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.439017 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.001 local terms energy: -134.933580 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -8.906 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -535.280677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.280677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.784212 (E_RNA) where: Base-Base interactions energy: -390.860 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.631 local terms energy: -144.292612 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -604.269191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.269191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.391811 (E_RNA) where: Base-Base interactions energy: -438.192 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.157 local terms energy: -166.043011 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -49.407 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: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -600.313276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.313276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.647508 (E_RNA) where: Base-Base interactions energy: -431.865 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.001 local terms energy: -168.781694 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -52.051 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: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -584.343158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.605561 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.001 local terms energy: -162.096149 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.992 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: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -589.313738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.313738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.530624 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.002 local terms energy: -157.895794 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -565.002006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.729860 (E_RNA) where: Base-Base interactions energy: -419.483 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.007 local terms energy: -146.240270 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -49.804 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: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -560.441074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.441074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.756376 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -160.552 Base-Backbone interact. energy: -0.003 local terms energy: -141.897462 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.830 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: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -566.347465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.189480 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.000 local terms energy: -151.299052 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -48.329 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: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -558.331630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.331630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.679654 (E_RNA) where: Base-Base interactions energy: -406.620 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.007 local terms energy: -152.052736 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -551.775657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.775657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.288506 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.004 local terms energy: -141.439843 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -535.308942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.308942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.445014 (E_RNA) where: Base-Base interactions energy: -400.958 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.009 local terms energy: -135.365885 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -598.659635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.995307 (E_RNA) where: Base-Base interactions energy: -432.167 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.000 local terms energy: -166.827676 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -594.736858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.736858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261862 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.001 local terms energy: -163.845924 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -51.304 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: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -584.531855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.531855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.792766 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.012 local terms energy: -155.826240 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -567.349225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.349225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758685 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.002 local terms energy: -159.895521 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -46.376 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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -563.526278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.526278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.591539 (E_RNA) where: Base-Base interactions energy: -414.388 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.003 local terms energy: -149.718343 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -563.652373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.652373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.751681 (E_RNA) where: Base-Base interactions energy: -410.663 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.529 local terms energy: -152.559086 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -554.931344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.931344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.410165 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.022 local terms energy: -152.154519 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -557.463665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.463665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.292994 (E_RNA) where: Base-Base interactions energy: -406.764 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.002 local terms energy: -151.527565 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -52.172 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: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -545.395181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.395181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.782588 (E_RNA) where: Base-Base interactions energy: -392.219 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.010 local terms energy: -153.553857 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -514.281286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.281286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.224766 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -144.453 Base-Backbone interact. energy: 0.174 local terms energy: -140.229168 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -48.811 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: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -594.478372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.478372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.864640 (E_RNA) where: Base-Base interactions energy: -436.283 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.001 local terms energy: -158.580673 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -586.655181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.655181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813192 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.002 local terms energy: -164.030037 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.250 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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -583.041314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.041314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.544140 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.003 local terms energy: -162.134366 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -579.730779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.730779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.833519 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.007 local terms energy: -158.791786 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.152 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: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -569.238586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.238586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.484122 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.005 local terms energy: -148.057082 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.168 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: 475 Temperature: 1.150000 Total energy: -562.398680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.655401 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.005 local terms energy: -144.737036 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -550.096456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.096456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.195971 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.003 local terms energy: -136.425059 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -46.839 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: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -549.040680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.337729 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.001 local terms energy: -143.864155 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -46.535 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: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -543.117115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.117115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.581492 (E_RNA) where: Base-Base interactions energy: -401.603 where: short stacking energy: -157.480 Base-Backbone interact. energy: -0.003 local terms energy: -141.975283 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -528.546597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.546597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.767658 (E_RNA) where: Base-Base interactions energy: -394.291 where: short stacking energy: -148.879 Base-Backbone interact. energy: 2.919 local terms energy: -137.395833 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -46.984 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -601.809226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.809226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011822 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.001 local terms energy: -169.751642 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -593.307547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.307547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403973 (E_RNA) where: Base-Base interactions energy: -426.427 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.001 local terms energy: -166.976375 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -579.389287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.572908 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.042 local terms energy: -155.033976 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.148 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: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -590.750494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.750494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.954032 (E_RNA) where: Base-Base interactions energy: -423.427 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.001 local terms energy: -167.735294 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -571.172493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.172493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.286723 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.012 local terms energy: -150.582172 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.114 (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: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -566.269921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.269921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.424299 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.001 local terms energy: -148.311823 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -566.285682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.660070 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.001 local terms energy: -150.948881 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -537.831887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.831887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.086302 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -152.416 Base-Backbone interact. energy: -0.003 local terms energy: -135.001067 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -532.649451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.649451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.383867 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.240 local terms energy: -136.283400 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -546.064995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.064995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.532814 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.001 local terms energy: -136.133689 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -48.567 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -597.000575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.000575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.100384 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.000 local terms energy: -171.933817 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -588.087699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.087699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.340288 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.001 local terms energy: -160.873599 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.985 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: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -585.439618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.439618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.894023 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.001 local terms energy: -156.249552 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.968 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: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -596.971238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.971238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.243613 (E_RNA) where: Base-Base interactions energy: -433.658 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.239 local terms energy: -163.346786 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.913 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: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -571.533614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925042 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.017 local terms energy: -158.269498 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -565.525794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.525794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.045719 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.001 local terms energy: -154.594322 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -556.531494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.680345 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.000 local terms energy: -144.501927 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -544.724888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.724888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.120894 (E_RNA) where: Base-Base interactions energy: -405.963 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.631 local terms energy: -138.866929 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -513.653329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.653329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.955655 (E_RNA) where: Base-Base interactions energy: -391.281 where: short stacking energy: -144.887 Base-Backbone interact. energy: -0.001 local terms energy: -126.266583 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -551.085805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.085805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.255065 (E_RNA) where: Base-Base interactions energy: -399.776 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.575 local terms energy: -150.903388 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -47.081 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: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -598.187503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.187503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516939 (E_RNA) where: Base-Base interactions energy: -440.151 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.001 local terms energy: -158.365763 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -47.386 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: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -590.667890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.667890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.915234 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.238 local terms energy: -158.665885 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -51.211 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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -591.005916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.548263 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.001 local terms energy: -159.298964 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.695 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: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -582.032898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.032898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293012 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.043 local terms energy: -159.181841 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -51.078 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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -570.918376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.127140 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.023 local terms energy: -156.935796 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -50.341 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: 478 Temperature: 1.150000 Total energy: -555.898676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.898676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.246566 (E_RNA) where: Base-Base interactions energy: -413.330 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.039 local terms energy: -142.877462 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -49.840 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: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -552.684921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.684921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.338659 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.054 local terms energy: -138.297736 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -549.200602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.200602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607837 (E_RNA) where: Base-Base interactions energy: -401.029 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.282 local terms energy: -148.297219 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -51.569 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: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -543.307816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.307816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.615981 (E_RNA) where: Base-Base interactions energy: -399.667 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.001 local terms energy: -143.948682 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.919 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -499.179068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.179068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.874756 (E_RNA) where: Base-Base interactions energy: -367.702 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.019 local terms energy: -134.252022 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -598.503741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.862045 (E_RNA) where: Base-Base interactions energy: -437.022 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.003 local terms energy: -161.837218 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.926 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: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -589.989638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.290878 (E_RNA) where: Base-Base interactions energy: -428.536 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.576 local terms energy: -161.178858 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -582.461955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.461955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.641619 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.008 local terms energy: -148.028738 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -580.627088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.627088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036454 (E_RNA) where: Base-Base interactions energy: -425.229 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.001 local terms energy: -155.806444 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -51.035 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: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -566.376646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.376646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.687173 (E_RNA) where: Base-Base interactions energy: -417.783 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.017 local terms energy: -148.887957 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -50.306 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: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -570.583161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.583161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.185125 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.423 local terms energy: -160.925207 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -49.925 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: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -576.405586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.405586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.586192 (E_RNA) where: Base-Base interactions energy: -419.225 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.003 local terms energy: -159.248402 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -547.391083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.391083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.050117 (E_RNA) where: Base-Base interactions energy: -401.284 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.249 local terms energy: -146.517217 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -48.576 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: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -547.733029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.733029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.002808 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.009 local terms energy: -143.744738 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -518.853454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.853454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.296486 (E_RNA) where: Base-Base interactions energy: -378.986 where: short stacking energy: -145.870 Base-Backbone interact. energy: -0.002 local terms energy: -142.074431 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -598.950799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.950799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222076 (E_RNA) where: Base-Base interactions energy: -427.976 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.001 local terms energy: -171.244802 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -587.692010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.692010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984131 (E_RNA) where: Base-Base interactions energy: -418.340 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.041 local terms energy: -169.602991 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -591.710460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.943022 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.001 local terms energy: -163.337241 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -581.470273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283437 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.001 local terms energy: -166.252719 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -570.894189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.894189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.322473 (E_RNA) where: Base-Base interactions energy: -420.885 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.002 local terms energy: -150.436024 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -560.055565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.055565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.530543 (E_RNA) where: Base-Base interactions energy: -413.216 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.315 local terms energy: -146.999178 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -554.965005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.965005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.143011 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.001 local terms energy: -139.591303 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -545.662374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.662374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.230265 (E_RNA) where: Base-Base interactions energy: -398.698 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.043 local terms energy: -147.488643 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -49.732 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -517.797347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.797347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.575382 (E_RNA) where: Base-Base interactions energy: -387.414 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.002 local terms energy: -131.158953 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -44.361 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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -546.592003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.592003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.195089 (E_RNA) where: Base-Base interactions energy: -406.339 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.003 local terms energy: -140.852588 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -48.979 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: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -601.038457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.038457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.209903 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.001 local terms energy: -172.072140 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -52.558 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: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -587.758922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.758922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.842799 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.025 local terms energy: -156.430957 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -578.314645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.314645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456610 (E_RNA) where: Base-Base interactions energy: -431.412 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.043 local terms energy: -147.247713 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -580.168458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294443 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.283 local terms energy: -156.414743 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -571.100597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.486675 (E_RNA) where: Base-Base interactions energy: -415.135 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.008 local terms energy: -156.344340 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -560.959335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.614819 (E_RNA) where: Base-Base interactions energy: -401.021 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.003 local terms energy: -160.590934 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -556.942279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.942279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.025883 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -147.985 Base-Backbone interact. energy: -0.003 local terms energy: -163.751187 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -51.080 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: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -544.508222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.508222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.895381 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.005 local terms energy: -136.762485 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -532.414302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.414302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.084553 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.756 local terms energy: -124.046165 where: bonds (distance) C4'-P energy: -9.936 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -537.680806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.680806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.029998 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.045 local terms energy: -136.703841 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -605.222394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.222394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.342734 (E_RNA) where: Base-Base interactions energy: -433.344 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.002 local terms energy: -171.996311 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -53.576 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: 482 Temperature: 0.950000 Total energy: -591.116009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.116009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.359890 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -163.431 Base-Backbone interact. energy: 1.599 local terms energy: -165.879075 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -51.307 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: 482 Temperature: 1.000000 Total energy: -572.364999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.364999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623433 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.001 local terms energy: -149.405918 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -576.243676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.397808 (E_RNA) where: Base-Base interactions energy: -417.574 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.005 local terms energy: -159.157894 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -575.421036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.421036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.757627 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.003 local terms energy: -150.512553 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -570.588817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.588817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.952165 (E_RNA) where: Base-Base interactions energy: -409.332 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.041 local terms energy: -161.578576 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -555.476428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.476428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.681531 (E_RNA) where: Base-Base interactions energy: -408.831 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.122 local terms energy: -146.727667 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -544.197400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.197400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.794488 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.132 local terms energy: -147.126798 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -549.802505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.802505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550312 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.005 local terms energy: -150.334239 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -50.180 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: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -514.954134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.954134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.801198 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.071 local terms energy: -130.078957 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -48.108 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: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -598.491392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.491392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.731955 (E_RNA) where: Base-Base interactions energy: -431.559 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.006 local terms energy: -167.167388 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -582.146256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.549285 (E_RNA) where: Base-Base interactions energy: -426.526 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.060 local terms energy: -156.136951 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -584.470953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.470953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.694220 (E_RNA) where: Base-Base interactions energy: -427.904 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.003 local terms energy: -156.787235 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.373 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: 483 Temperature: 1.050000 Total energy: -569.669507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.669507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.051059 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.015 local terms energy: -151.786088 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -48.613 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: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -578.357808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.357808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.453146 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.001 local terms energy: -160.039358 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -548.280223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.280223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.544758 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.330 local terms energy: -129.868985 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -46.760 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: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -554.509004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.509004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.708046 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.012 local terms energy: -146.425515 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -551.579734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.579734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.441394 (E_RNA) where: Base-Base interactions energy: -403.361 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.001 local terms energy: -149.080310 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -50.509 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: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -544.712729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.712729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384720 (E_RNA) where: Base-Base interactions energy: -403.369 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.050 local terms energy: -141.965556 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -49.753 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: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -532.796877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.796877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.914059 (E_RNA) where: Base-Base interactions energy: -405.043 where: short stacking energy: -162.298 Base-Backbone interact. energy: -0.007 local terms energy: -128.897502 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -595.514349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.932858 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.003 local terms energy: -166.041729 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.136 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: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -585.201500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.201500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.910733 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.248 local terms energy: -156.015643 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -577.111434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.346070 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.213 local terms energy: -145.906761 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -576.194059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.194059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495587 (E_RNA) where: Base-Base interactions energy: -422.566 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.003 local terms energy: -153.926253 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.692 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: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -566.704323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.704323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.306172 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.006 local terms energy: -159.166753 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -567.373033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.748900 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.245 local terms energy: -152.598398 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -569.844386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.844386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.166314 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.002 local terms energy: -149.586108 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -46.674 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -552.553773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.553773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833518 (E_RNA) where: Base-Base interactions energy: -410.475 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.004 local terms energy: -142.355208 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.555 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: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -544.319839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.319839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.879228 (E_RNA) where: Base-Base interactions energy: -399.279 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.139 local terms energy: -145.461639 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -47.904 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: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -542.017819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.017819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.550759 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.002 local terms energy: -141.819441 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -595.175758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.175758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.388964 (E_RNA) where: Base-Base interactions energy: -441.741 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.002 local terms energy: -153.646530 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -593.858765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.858765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.493473 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.030 local terms energy: -166.224655 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -590.614950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.614950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.206450 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.003 local terms energy: -165.349053 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.592 (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: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -575.873106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.873106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.001915 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.002 local terms energy: -152.783135 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -579.925590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.925590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076767 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.003 local terms energy: -152.084502 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -581.297827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.297827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.499413 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.000 local terms energy: -160.540714 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -50.338 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: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -562.167980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.638016 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.002 local terms energy: -149.573009 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -546.262967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.262967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.666328 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.001 local terms energy: -134.049235 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -48.955 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: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -542.323412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.323412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.838128 (E_RNA) where: Base-Base interactions energy: -394.382 where: short stacking energy: -153.675 Base-Backbone interact. energy: -0.482 local terms energy: -147.974796 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -543.514196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.514196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.118481 (E_RNA) where: Base-Base interactions energy: -397.912 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.063 local terms energy: -146.143781 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -599.529570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.609672 (E_RNA) where: Base-Base interactions energy: -435.655 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.000 local terms energy: -164.249842 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -587.139484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.139484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.297862 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.123 local terms energy: -162.658759 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -579.078631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.078631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.690564 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.014 local terms energy: -156.353601 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.455 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -583.563798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.563798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.782658 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.002 local terms energy: -153.736431 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -53.526 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: 486 Temperature: 1.100000 Total energy: -577.570157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.728622 (E_RNA) where: Base-Base interactions energy: -420.755 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.001 local terms energy: -156.972275 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -569.261302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.261302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.344790 (E_RNA) where: Base-Base interactions energy: -415.275 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.125 local terms energy: -153.944545 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -552.328326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.041313 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.642 local terms energy: -143.823481 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -551.121036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.121036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565571 (E_RNA) where: Base-Base interactions energy: -402.631 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.005 local terms energy: -149.155686 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -556.621800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.277501 (E_RNA) where: Base-Base interactions energy: -399.253 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.335 local terms energy: -157.689087 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -535.282966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.282966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.711107 (E_RNA) where: Base-Base interactions energy: -398.205 where: short stacking energy: -152.882 Base-Backbone interact. energy: 4.403 local terms energy: -141.908900 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -48.995 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: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -594.744499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.744499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.900561 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.000 local terms energy: -172.215823 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -599.485016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.485016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.565283 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.220 local terms energy: -162.298361 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -50.174 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: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -574.456686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.456686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.989180 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -157.554 Base-Backbone interact. energy: 0.620 local terms energy: -159.013616 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -571.311889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847063 (E_RNA) where: Base-Base interactions energy: -418.769 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.009 local terms energy: -153.069819 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -574.654916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.654916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928847 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.293 local terms energy: -164.102045 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -50.455 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: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -554.770345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.770345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081637 (E_RNA) where: Base-Base interactions energy: -410.159 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.002 local terms energy: -144.921218 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.046 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: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -553.974758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.815444 (E_RNA) where: Base-Base interactions energy: -410.042 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.002 local terms energy: -144.771366 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -553.768760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.768760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.004332 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -153.962 Base-Backbone interact. energy: -0.005 local terms energy: -142.325098 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -545.572904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.572904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.898611 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.000 local terms energy: -142.567325 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.589 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: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -533.764334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.764334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.256904 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.016 local terms energy: -146.853084 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -599.878406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.061356 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.088 local terms energy: -162.611988 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -585.204964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.204964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316478 (E_RNA) where: Base-Base interactions energy: -426.834 where: short stacking energy: -160.272 Base-Backbone interact. energy: -0.004 local terms energy: -158.478206 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -51.739 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: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -576.141226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.141226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.595821 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.001 local terms energy: -159.761729 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -47.434 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: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -576.568570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909179 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.001 local terms energy: -152.584158 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -556.881910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.881910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.189645 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.016 local terms energy: -143.043280 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -49.597 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -563.457619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.457619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.737585 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.000 local terms energy: -147.060895 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -558.979725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.979725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.025964 (E_RNA) where: Base-Base interactions energy: -408.098 where: short stacking energy: -142.062 Base-Backbone interact. energy: -0.112 local terms energy: -150.816635 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.397 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: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -550.719531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.719531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.606230 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.018 local terms energy: -147.023625 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -539.533397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.533397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.621540 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.003 local terms energy: -138.524049 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -541.270603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.270603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.070882 (E_RNA) where: Base-Base interactions energy: -395.263 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.002 local terms energy: -146.805309 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -47.861 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: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -595.448400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.448400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644456 (E_RNA) where: Base-Base interactions energy: -431.009 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.042 local terms energy: -164.592852 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -587.430238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.458764 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.003 local terms energy: -165.739777 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -574.604944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.604944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.774504 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.001 local terms energy: -145.755825 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -567.276664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.276664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.867733 (E_RNA) where: Base-Base interactions energy: -419.116 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.008 local terms energy: -148.743425 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -48.541 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: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -577.540847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.514418 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.003 local terms energy: -163.083964 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -575.055880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.055880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345657 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -161.022 Base-Backbone interact. energy: 0.039 local terms energy: -156.425468 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -51.602 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: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -549.264088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.264088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.680472 (E_RNA) where: Base-Base interactions energy: -404.242 where: short stacking energy: -157.814 Base-Backbone interact. energy: -0.002 local terms energy: -145.437209 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -47.597 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: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -543.707212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.707212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.814152 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.249 local terms energy: -130.499308 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.107 (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: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -531.013759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.013759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.682509 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.304 local terms energy: -133.044034 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -49.734 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: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -543.637942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.637942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217422 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.138 local terms energy: -143.497098 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -47.346 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: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -602.775925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.775925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.976623 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.000 local terms energy: -166.925899 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -52.054 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: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -595.454111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.454111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.629105 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.042 local terms energy: -156.453033 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -569.829615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.829615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.202315 (E_RNA) where: Base-Base interactions energy: -419.431 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.023 local terms energy: -150.747774 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.055 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: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -567.681700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.681700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451210 (E_RNA) where: Base-Base interactions energy: -416.770 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.042 local terms energy: -151.639876 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -46.191 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: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -569.910090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.639873 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.002 local terms energy: -151.489195 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -48.680 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: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -563.720367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.720367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.237827 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.078 local terms energy: -157.358584 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -552.225870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.225870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.082220 (E_RNA) where: Base-Base interactions energy: -408.056 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.008 local terms energy: -145.018325 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -541.678889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.678889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.113284 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.003 local terms energy: -133.981557 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -537.812047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.812047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.044406 (E_RNA) where: Base-Base interactions energy: -404.648 where: short stacking energy: -148.877 Base-Backbone interact. energy: -0.057 local terms energy: -133.339723 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -534.181680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.181680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.855556 (E_RNA) where: Base-Base interactions energy: -389.838 where: short stacking energy: -147.371 Base-Backbone interact. energy: -0.044 local terms energy: -144.973722 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -599.823485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.823485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.041072 (E_RNA) where: Base-Base interactions energy: -434.081 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.001 local terms energy: -165.959903 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -49.920 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: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -588.971578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.971578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252420 (E_RNA) where: Base-Base interactions energy: -429.774 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.000 local terms energy: -159.477899 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.572 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -578.300873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.300873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.834623 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.036 local terms energy: -164.269198 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -49.972 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: 491 Temperature: 1.050000 Total energy: -586.591697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.591697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.763585 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.001 local terms energy: -156.198963 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -570.455736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.455736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950623 (E_RNA) where: Base-Base interactions energy: -421.040 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.003 local terms energy: -149.907786 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -563.743293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.743293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033370 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.007 local terms energy: -149.551484 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -558.351872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.351872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.842027 (E_RNA) where: Base-Base interactions energy: -406.039 where: short stacking energy: -148.235 Base-Backbone interact. energy: -0.415 local terms energy: -152.387344 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -551.181023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.181023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.236800 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -160.313 Base-Backbone interact. energy: 2.845 local terms energy: -141.934185 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.137 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: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -531.120452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.120452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.410339 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.001 local terms energy: -138.961077 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -517.622498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.622498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.344848 (E_RNA) where: Base-Base interactions energy: -386.883 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.144 local terms energy: -131.965351 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -606.341285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.341285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.484133 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.001 local terms energy: -167.828538 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -580.704255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.704255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.254588 (E_RNA) where: Base-Base interactions energy: -429.831 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.001 local terms energy: -153.453179 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -584.677819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.145494 (E_RNA) where: Base-Base interactions energy: -421.123 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.003 local terms energy: -164.019412 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -561.962750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.369759 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -158.389 Base-Backbone interact. energy: 0.706 local terms energy: -147.756473 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -576.547414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.903015 (E_RNA) where: Base-Base interactions energy: -423.904 where: short stacking energy: -160.496 Base-Backbone interact. energy: 1.181 local terms energy: -154.179729 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -561.127800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.127800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.409021 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -161.783 Base-Backbone interact. energy: 2.351 local terms energy: -138.064472 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -551.174235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.649965 (E_RNA) where: Base-Base interactions energy: -408.866 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.675 local terms energy: -143.834932 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -557.625562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.625562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.166809 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.001 local terms energy: -151.014809 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -533.014886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.014886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.389757 (E_RNA) where: Base-Base interactions energy: -390.259 where: short stacking energy: -146.979 Base-Backbone interact. energy: -0.177 local terms energy: -143.562607 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -528.123888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.123888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.334574 (E_RNA) where: Base-Base interactions energy: -390.043 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.001 local terms energy: -139.081970 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -596.155887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.547158 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -169.924 Base-Backbone interact. energy: -0.003 local terms energy: -165.864031 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -51.118 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: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -591.771681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.771681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.188743 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.001 local terms energy: -164.315213 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.404 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: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -584.809373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.160928 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.001 local terms energy: -153.725776 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -51.249 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: 493 Temperature: 1.050000 Total energy: -576.779689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.779689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.817346 (E_RNA) where: Base-Base interactions energy: -418.492 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.002 local terms energy: -158.323924 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -567.724822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.724822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572362 (E_RNA) where: Base-Base interactions energy: -415.278 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.290 local terms energy: -153.005100 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -564.964322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.964322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.149897 (E_RNA) where: Base-Base interactions energy: -416.870 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.000 local terms energy: -148.279759 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -552.345277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.815912 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.439 local terms energy: -151.039015 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -557.556905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.556905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.096841 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.004 local terms energy: -156.344242 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -538.516394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.516394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.722922 (E_RNA) where: Base-Base interactions energy: -393.692 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.014 local terms energy: -145.016281 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -48.354 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: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -531.491111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.491111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.900590 (E_RNA) where: Base-Base interactions energy: -406.552 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.003 local terms energy: -125.345437 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -602.457539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.457539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.042853 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -167.817 Base-Backbone interact. energy: -0.001 local terms energy: -172.107515 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -593.936707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.936707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.133595 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.002 local terms energy: -168.351572 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.317 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -584.038889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.038889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.798906 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.016 local terms energy: -156.551272 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.323 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: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -578.511423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.902461 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.001 local terms energy: -163.592257 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -566.421022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.421022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.008030 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.010 local terms energy: -164.226760 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -570.098385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.098385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311769 (E_RNA) where: Base-Base interactions energy: -410.621 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.002 local terms energy: -159.688836 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -555.759997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.759997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847024 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.008 local terms energy: -143.068480 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -555.548721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.548721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.760915 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.124 local terms energy: -132.473333 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -539.808466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.808466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.209369 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -148.804 Base-Backbone interact. energy: -0.001 local terms energy: -147.580599 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -47.662 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: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -534.389283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.389283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.965676 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -148.169 Base-Backbone interact. energy: 0.208 local terms energy: -143.273973 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -597.612340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.612340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.623385 (E_RNA) where: Base-Base interactions energy: -434.846 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.001 local terms energy: -162.776725 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -592.325411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.325411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.700699 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.001 local terms energy: -163.238645 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.716 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: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -574.585034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.585034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.090162 (E_RNA) where: Base-Base interactions energy: -423.303 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.004 local terms energy: -152.430404 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -571.516826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.936771 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.006 local terms energy: -154.544160 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -567.660254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.660254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.886659 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.002 local terms energy: -146.732466 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -562.077561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.077561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327103 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.001 local terms energy: -142.764417 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -46.372 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: 495 Temperature: 1.200000 Total energy: -562.425303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.425303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.749141 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.001 local terms energy: -145.453844 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -545.091609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.091609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.907163 (E_RNA) where: Base-Base interactions energy: -407.546 where: short stacking energy: -154.700 Base-Backbone interact. energy: 0.392 local terms energy: -139.506434 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -537.782116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.782116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.028065 (E_RNA) where: Base-Base interactions energy: -393.727 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.005 local terms energy: -144.296114 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -48.059 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: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -530.695092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.695092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.872868 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -148.100 Base-Backbone interact. energy: -0.003 local terms energy: -133.589437 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -49.725 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: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -598.503053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.755294 (E_RNA) where: Base-Base interactions energy: -431.571 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.003 local terms energy: -167.181305 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -590.764742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.764742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083523 (E_RNA) where: Base-Base interactions energy: -423.328 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.001 local terms energy: -167.754627 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -584.436860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.436860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752901 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.009 local terms energy: -162.499482 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -52.512 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: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -571.332839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.332839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.518434 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.010 local terms energy: -155.440646 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -577.728483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.895277 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -161.965 Base-Backbone interact. energy: -1.229 local terms energy: -158.143635 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.835 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: 496 Temperature: 1.150000 Total energy: -553.512114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879514 (E_RNA) where: Base-Base interactions energy: -408.214 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.002 local terms energy: -145.663643 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -559.804437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.804437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.404552 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.001 local terms energy: -152.192124 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -552.199262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.199262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.681162 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.243 local terms energy: -140.497095 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -546.825621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.825621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.537378 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.002 local terms energy: -141.311086 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -516.340747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.340747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.725966 (E_RNA) where: Base-Base interactions energy: -393.611 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.023 local terms energy: -123.092134 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -601.948173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.948173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.204862 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.046 local terms energy: -173.418486 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -587.197295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.197295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.396816 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.001 local terms energy: -159.258103 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -584.771667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.771667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.071426 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.001 local terms energy: -156.827578 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -51.129 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: 497 Temperature: 1.050000 Total energy: -574.683168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.683168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.820527 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.001 local terms energy: -156.231763 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -561.018416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.018416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.455943 (E_RNA) where: Base-Base interactions energy: -408.240 where: short stacking energy: -152.446 Base-Backbone interact. energy: -0.014 local terms energy: -153.202054 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -555.856216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.856216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049790 (E_RNA) where: Base-Base interactions energy: -408.284 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.003 local terms energy: -147.761987 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -549.048982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.048982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.853919 (E_RNA) where: Base-Base interactions energy: -405.781 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.030 local terms energy: -144.042625 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -544.766363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.766363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.031110 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -151.145 Base-Backbone interact. energy: -0.167 local terms energy: -141.080817 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -541.410512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.410512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783782 (E_RNA) where: Base-Base interactions energy: -398.647 where: short stacking energy: -146.479 Base-Backbone interact. energy: -0.008 local terms energy: -143.374014 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -533.470364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.470364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.573453 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.001 local terms energy: -129.548943 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -48.839 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: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -595.299741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.299741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.449570 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.003 local terms energy: -157.621678 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -590.294702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.294702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.407176 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.043 local terms energy: -158.189236 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.578 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: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -596.174450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.174450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.319554 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.279 local terms energy: -167.115648 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -571.710682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.087550 (E_RNA) where: Base-Base interactions energy: -411.747 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.280 local terms energy: -160.060348 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -46.913 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: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -560.130232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.130232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.900901 (E_RNA) where: Base-Base interactions energy: -410.747 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.053 local terms energy: -150.101141 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -562.186031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.186031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.403925 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -154.293 Base-Backbone interact. energy: -0.053 local terms energy: -150.234037 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -551.006547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.006547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.226771 (E_RNA) where: Base-Base interactions energy: -408.165 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.292 local terms energy: -142.770015 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -547.140415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.140415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.398096 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.002 local terms energy: -138.796661 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -47.024 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: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -530.970860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.970860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.773427 (E_RNA) where: Base-Base interactions energy: -392.649 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.006 local terms energy: -139.118348 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -551.109262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.109262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.257881 (E_RNA) where: Base-Base interactions energy: -409.161 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.007 local terms energy: -142.440492 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -591.106874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528308 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.002 local terms energy: -170.262200 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -51.836 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: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -591.106430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256510 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.282 local terms energy: -154.359278 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -581.617458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.617458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.842475 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.001 local terms energy: -158.286131 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -51.175 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: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -580.765323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.187283 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.001 local terms energy: -158.708505 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -567.983994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.983994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.763510 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.660 local terms energy: -158.503857 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -560.657145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.072395 (E_RNA) where: Base-Base interactions energy: -411.714 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.002 local terms energy: -149.721862 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -548.407732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.407732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.938418 (E_RNA) where: Base-Base interactions energy: -408.291 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.022 local terms energy: -141.668859 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -565.728816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.728816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988849 (E_RNA) where: Base-Base interactions energy: -418.375 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.006 local terms energy: -147.633574 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -532.725659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.725659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.282779 (E_RNA) where: Base-Base interactions energy: -402.560 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.004 local terms energy: -130.719207 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -542.369008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.369008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.072102 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.035 local terms energy: -135.238337 where: bonds (distance) C4'-P energy: -8.388 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -589.214253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.442768 (E_RNA) where: Base-Base interactions energy: -431.790 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.001 local terms energy: -157.651701 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.252 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: 500 Temperature: 0.950000 Total energy: -588.389640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.389640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.724088 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.000 local terms energy: -160.471471 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -586.770545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.770545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481606 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.003 local terms energy: -160.691514 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -571.019325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.019325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.430452 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.020 local terms energy: -154.516887 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.883 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: 500 Temperature: 1.100000 Total energy: -563.873559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.873559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.177463 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.000 local terms energy: -152.890852 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -558.222861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.222861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.775817 (E_RNA) where: Base-Base interactions energy: -407.251 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.001 local terms energy: -151.523912 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -555.528333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.986657 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.001 local terms energy: -148.232356 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -524.609276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.609276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.051080 (E_RNA) where: Base-Base interactions energy: -392.821 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.005 local terms energy: -137.094462 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.869 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -541.774889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.774889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.093876 (E_RNA) where: Base-Base interactions energy: -402.395 where: short stacking energy: -145.493 Base-Backbone interact. energy: -0.076 local terms energy: -139.622893 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -532.557626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.557626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.968005 (E_RNA) where: Base-Base interactions energy: -396.993 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.291 local terms energy: -135.684196 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -49.091 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: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -594.242733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.242733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502992 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.021 local terms energy: -168.358670 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -51.434 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: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -584.908076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.908076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950867 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.002 local terms energy: -151.303347 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -593.066920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.066920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267344 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.074 local terms energy: -165.322340 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -50.079 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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -567.314016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.314016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.515102 (E_RNA) where: Base-Base interactions energy: -418.647 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.003 local terms energy: -148.865850 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -47.214 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: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -565.652281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.652281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875141 (E_RNA) where: Base-Base interactions energy: -415.374 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.007 local terms energy: -150.494475 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -49.460 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: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -573.709923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.709923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.951180 (E_RNA) where: Base-Base interactions energy: -421.588 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.010 local terms energy: -152.959821 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -554.224859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.224859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.752763 (E_RNA) where: Base-Base interactions energy: -392.593 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.002 local terms energy: -162.157799 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.186 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: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -544.708523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.708523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.341354 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.010 local terms energy: -143.929808 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -48.797 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: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -519.243520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.243520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.661039 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.004 local terms energy: -131.848215 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -544.848868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.848868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.271019 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.001 local terms energy: -146.618301 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -50.312 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) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16833855 moves confirmed later: 17085677 all moves confirmed: 33919532 percent of confirmed moves: 4.239941 current total energy: -577.346588 recalc. total energy: -577.346588 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14119203 moves confirmed later: 14307329 all moves confirmed: 28426532 percent of confirmed moves: 3.553317 current total energy: -554.912666 recalc. total energy: -554.912666 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14264453 moves confirmed later: 14463949 all moves confirmed: 28728402 percent of confirmed moves: 3.591050 current total energy: -537.642372 recalc. total energy: -537.642372 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14847083 moves confirmed later: 15060706 all moves confirmed: 29907789 percent of confirmed moves: 3.738474 current total energy: -535.537792 recalc. total energy: -535.537792 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14044723 moves confirmed later: 14233741 all moves confirmed: 28278464 percent of confirmed moves: 3.534808 current total energy: -506.784319 recalc. total energy: -506.784319 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14443091 moves confirmed later: 14637619 all moves confirmed: 29080710 percent of confirmed moves: 3.635089 current total energy: -512.900701 recalc. total energy: -512.900701 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14267496 moves confirmed later: 14459235 all moves confirmed: 28726731 percent of confirmed moves: 3.590841 current total energy: -479.045344 recalc. total energy: -479.045344 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14604932 moves confirmed later: 14809424 all moves confirmed: 29414356 percent of confirmed moves: 3.676795 current total energy: -481.927504 recalc. total energy: -481.927504 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14306023 moves confirmed later: 14498108 all moves confirmed: 28804131 percent of confirmed moves: 3.600516 current total energy: -484.133117 recalc. total energy: -484.133117 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15881815 moves confirmed later: 16101999 all moves confirmed: 31983814 percent of confirmed moves: 3.997977 current total energy: -466.173568 recalc. total energy: -466.173568 out arg RESULTS//1/ID_340-1c990620_01 Time of doing 8000000 iterations: 6746.379 seconds